CID 236731

Butyl 4-(2-chloroacetamido)benzoate

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₃

SMILES

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

InChI

InChI=1S/C13H16ClNO3/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)

InChIKey

OAGNXKQRLZIKND-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.08188 Da
Monoisotopic Mass: 2.0
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]+	270.089156	159.9
[M+Na]+	292.071098	166.6
[M-H]-	268.074604	163.2
[M+NH4]+	287.115703	177.0
[M+K]+	308.045038	163.0
[M+H-H2O]+	252.079140	154.1
[M+HCOO]-	314.080081	178.8
[M+CH3COO]-	328.095731	197.8
[M+Na-2H]-	290.056546	162.7
[M]+	269.08133142	164.5
[M]-	269.08242858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe