CID 244082

5652-38-0

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC=C(C=C1)NCCC(=O)O

InChI

InChI=1S/C9H11NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

InChIKey

AQKKRXMVSOXABZ-UHFFFAOYSA-N

Compound name

3-anilinopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 476
Patents: 165.07898 Da
Monoisotopic Mass: 2.0
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	134.0
[M+Na]+	188.06820	140.1
[M-H]-	164.07170	136.1
[M+NH4]+	183.11280	153.3
[M+K]+	204.04214	138.1
[M+H-H2O]+	148.07624	128.0
[M+HCOO]-	210.07718	157.8
[M+CH3COO]-	224.09283	177.5
[M+Na-2H]-	186.05365	140.8
[M]+	165.07843	132.8
[M]-	165.07953	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe