CID 12561763

4-(aminomethyl)-3-methylbenzoic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CC1=C(C=CC(=C1)C(=O)O)CN

InChI

InChI=1S/C9H11NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5,10H2,1H3,(H,11,12)

InChIKey

VGZUHCPDFVCBCB-UHFFFAOYSA-N

Compound name

4-(aminomethyl)-3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 165.07898 Da
Monoisotopic Mass: -1.6
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]+	166.08626	134.2
[M+Na]+	188.06820	145.6
[M+NH4]+	183.11280	141.9
[M+K]+	204.04214	140.6
[M-H]-	164.07170	135.8
[M+Na-2H]-	186.05365	139.8
[M]+	165.07843	136.1
[M]-	165.07953	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe