CID 16227031

90798-99-5

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

C1=CC(=CC=C1CC(=O)O)NC(=O)CCl

InChI

InChI=1S/C10H10ClNO3/c11-6-9(13)12-8-3-1-7(2-4-8)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)

InChIKey

DMQOFZHHYJUHLL-UHFFFAOYSA-N

Compound name

2-[4-[(2-chloroacetyl)amino]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.03493 Da
Monoisotopic Mass: 1.1
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]+	228.04221	146.5
[M+Na]+	250.02415	157.6
[M+NH4]+	245.06875	153.4
[M+K]+	265.99809	152.3
[M-H]-	226.02765	147.1
[M+Na-2H]-	248.00960	151.6
[M]+	227.03438	148.2
[M]-	227.03548	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe