CID 76974

3-cyanobenzamide

Structural Information

Molecular Formula
C8H6N2O
SMILES
C1=CC(=CC(=C1)C(=O)N)C#N
InChI
InChI=1S/C8H6N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
InChIKey
PAQVSWFCADWSLB-UHFFFAOYSA-N
Compound name
3-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

615
Patents

146.04802 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.05530 132.7
[M+Na]+ 169.03724 142.6
[M-H]- 145.04074 135.8
[M+NH4]+ 164.08184 151.3
[M+K]+ 185.01118 139.9
[M+H-H2O]+ 129.04528 120.6
[M+HCOO]- 191.04622 153.6
[M+CH3COO]- 205.06187 189.5
[M+Na-2H]- 167.02269 138.0
[M]+ 146.04747 125.9
[M]- 146.04857 125.9
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