Benzonitrile (C7 H5 N)

bmst000218 Theoretical Data

Entry STAR file: bmst000218.str
Generated Data for: Benzonitrile
BMRB Entry DOI: doi:10.13018/BMST000218
PDB file: bmst000218

Displaying

Natural Isotopic formula weight: 103.1213000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N1309.479
2C2121.743
3C3141.051
4C4141.051
5C5135.661
6C6135.661
7C7138.678
8C8128.892
9H99.060
10H109.060
11H118.726
12H128.726
13H138.792

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773