CID 81114

2-(cyanomethyl)benzoic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C(=C1)CC#N)C(=O)O
InChI
InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
InChIKey
AGXBHBJDSLZGAP-UHFFFAOYSA-N
Compound name
2-(cyanomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

102
Patents

161.04768 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 134.2
[M+Na]+ 184.03690 145.9
[M+NH4]+ 179.08150 138.6
[M+K]+ 200.01084 137.3
[M-H]- 160.04040 128.1
[M+Na-2H]- 182.02235 137.9
[M]+ 161.04713 133.2
[M]- 161.04823 133.2
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