CID 15520851

3-(cyanomethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 134.6
[M+Na]+ 184.03690 144.6
[M-H]- 160.04040 137.0
[M+NH4]+ 179.08150 152.7
[M+K]+ 200.01084 141.6
[M+H-H2O]+ 144.04494 122.8
[M+HCOO]- 206.04588 153.9
[M+CH3COO]- 220.06153 187.9
[M+Na-2H]- 182.02235 139.9
[M]+ 161.04713 129.5
[M]- 161.04823 129.5
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