CID 1514144

42383-05-1

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC(=CC=C1CC(=O)O)CN

InChI

InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChIKey

HAAUVXXFRQXTTQ-UHFFFAOYSA-N

Compound name

2-[4-(aminomethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 514
Patents: 165.07898 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]+	166.086256	134.3
[M+Na]+	188.068198	141.3
[M-H]-	164.071704	136.3
[M+NH4]+	183.112803	153.7
[M+K]+	204.042138	139.0
[M+H-H2O]+	148.076240	128.6
[M+HCOO]-	210.077181	157.4
[M+CH3COO]-	224.092831	178.1
[M+Na-2H]-	186.053646	139.2
[M]+	165.07843142	132.4
[M]-	165.07952858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe