CID 21813533

1140-19-8

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃

SMILES

CN(C1=CC=CC=C1C(=O)OC)C(=O)CCl

InChI

InChI=1S/C11H12ClNO3/c1-13(10(14)7-12)9-6-4-3-5-8(9)11(15)16-2/h3-6H,7H2,1-2H3

InChIKey

PGQYXPNFFDYSMS-UHFFFAOYSA-N

Compound name

methyl 2-[(2-chloroacetyl)-methylamino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 241.05057 Da
Monoisotopic Mass: 1.8
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]+	242.05785	149.8
[M+Na]+	264.03979	157.5
[M-H]-	240.04329	155.0
[M+NH4]+	259.08439	168.7
[M+K]+	280.01373	155.8
[M+H-H2O]+	224.04783	144.3
[M+HCOO]-	286.04877	169.9
[M+CH3COO]-	300.06442	195.3
[M+Na-2H]-	262.02524	153.0
[M]+	241.05002	155.0
[M]-	241.05112	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe