CID 85680

1956-15-6

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

C1=CC(=CC(=C1)Cl)CC(C(=O)O)N

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)

InChIKey

JJDJLFDGCUYZMN-UHFFFAOYSA-N

Compound name

2-amino-3-(3-chlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3998
Patents: 199.04001 Da
Monoisotopic Mass: -0.5
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]+	200.047286	140.3
[M+Na]+	222.029228	147.8
[M-H]-	198.032734	142.2
[M+NH4]+	217.073833	159.1
[M+K]+	238.003168	144.0
[M+H-H2O]+	182.037270	135.7
[M+HCOO]-	244.038211	157.9
[M+CH3COO]-	258.053861	182.8
[M+Na-2H]-	220.014676	143.5
[M]+	199.03946142	139.9
[M]-	199.04055858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe