CID 244082

3-(phenylamino)propanoic acid

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: 540
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]+	166.086256	134.0
[M+Na]+	188.068198	140.1
[M-H]-	164.071704	136.1
[M+NH4]+	183.112803	153.3
[M+K]+	204.042138	138.1
[M+H-H2O]+	148.076240	128.0
[M+HCOO]-	210.077181	157.8
[M+CH3COO]-	224.092831	177.5
[M+Na-2H]-	186.053646	140.8
[M]+	165.07843142	132.8
[M]-	165.07952858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe