CID 11953

Benzoyl cyanide

Structural Information

Molecular Formula
C8H5NO
SMILES
C1=CC=C(C=C1)C(=O)C#N
InChI
InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
InChIKey
GJQBHOAJJGIPRH-UHFFFAOYSA-N
Compound name
benzoyl cyanide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

1445
Patents

131.03711 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04439 127.1
[M+Na]+ 154.02633 137.2
[M-H]- 130.02983 130.6
[M+NH4]+ 149.07093 146.7
[M+K]+ 170.00027 134.5
[M+H-H2O]+ 114.03437 115.3
[M+HCOO]- 176.03531 147.8
[M+CH3COO]- 190.05096 184.8
[M+Na-2H]- 152.01178 134.1
[M]+ 131.03656 121.8
[M]- 131.03766 121.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe