CID 119936

28354-19-0

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC=C(C(=C1)C(=O)O)NCC#N

InChI

InChI=1S/C9H8N2O2/c10-5-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,11H,6H2,(H,12,13)

InChIKey

VYPFMCZCVQRZQJ-UHFFFAOYSA-N

Compound name

2-(cyanomethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 176.05858 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.06586	139.8
[M+Na]+	199.04780	150.2
[M+NH4]+	194.09240	143.7
[M+K]+	215.02174	141.9
[M-H]-	175.05130	133.9
[M+Na-2H]-	197.03325	143.0
[M]+	176.05803	138.5
[M]-	176.05913	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe