CID 13236064

88720-45-0

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

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

InChI

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

InChIKey

CBQHOZRSTUYWGQ-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 199.04001 Da
Monoisotopic Mass: -0.8
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	139.6
[M+Na]+	222.029228	147.4
[M-H]-	198.032734	141.9
[M+NH4]+	217.073833	158.8
[M+K]+	238.003168	143.4
[M+H-H2O]+	182.037270	134.8
[M+HCOO]-	244.038211	158.8
[M+CH3COO]-	258.053861	182.5
[M+Na-2H]-	220.014676	145.2
[M]+	199.03946142	140.8
[M]-	199.04055858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe