CID 2304955

Methyl 3-(2-chloroacetamido)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

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

InChI

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

InChIKey

FRBYDITWHMOOIR-UHFFFAOYSA-N

Compound name

methyl 3-[(2-chloroacetyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 227.03493 Da
Monoisotopic Mass: 2.1
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]+	228.042206	145.8
[M+Na]+	250.024148	153.8
[M-H]-	226.027654	149.7
[M+NH4]+	245.068753	164.6
[M+K]+	265.998088	150.9
[M+H-H2O]+	210.032190	140.6
[M+HCOO]-	272.033131	165.8
[M+CH3COO]-	286.048781	188.9
[M+Na-2H]-	248.009596	150.2
[M]+	227.03438142	149.3
[M]-	227.03547858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe