CID 2735406

1664-54-6

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC(=CC(=C1)N)CCC(=O)O

InChI

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

InChIKey

SBHFVSXLYOBZKD-UHFFFAOYSA-N

Compound name

3-(3-aminophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 498
Patents: 165.07898 Da
Monoisotopic Mass: 1.0
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	134.3
[M+Na]+	188.06820	141.3
[M-H]-	164.07170	136.3
[M+NH4]+	183.11280	153.7
[M+K]+	204.04214	139.0
[M+H-H2O]+	148.07624	128.6
[M+HCOO]-	210.07718	157.4
[M+CH3COO]-	224.09283	178.1
[M+Na-2H]-	186.05365	139.2
[M]+	165.07843	132.4
[M]-	165.07953	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe