CID 236735

82525-64-2

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CCl

InChI

InChI=1S/C10H10ClNO3/c1-15-10(14)7-2-4-8(5-3-7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)

InChIKey

UMSMQBDWLGSKCP-UHFFFAOYSA-N

Compound name

methyl 4-[(2-chloroacetyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 227.03493 Da
Monoisotopic Mass: 2.4
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	146.1
[M+Na]+	250.02415	157.8
[M+NH4]+	245.06875	153.4
[M+K]+	265.99809	152.2
[M-H]-	226.02765	147.3
[M+Na-2H]-	248.00960	151.9
[M]+	227.03438	148.1
[M]-	227.03548	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe