CID 53436202

4-(2-chloroacetamido)butanoic acid

Structural Information

Molecular Formula

C₆H₁₀ClNO₃

SMILES

C(CC(=O)O)CNC(=O)CCl

InChI

InChI=1S/C6H10ClNO3/c7-4-5(9)8-3-1-2-6(10)11/h1-4H2,(H,8,9)(H,10,11)

InChIKey

KSXCQPBPLQHGJF-UHFFFAOYSA-N

Compound name

4-[(2-chloroacetyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 179.03493 Da
Monoisotopic Mass: 0.0
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]+	180.042206	135.6
[M+Na]+	202.024148	142.4
[M-H]-	178.027654	134.5
[M+NH4]+	197.068753	155.4
[M+K]+	217.998088	140.1
[M+H-H2O]+	162.032190	131.8
[M+HCOO]-	224.033131	153.6
[M+CH3COO]-	238.048781	178.4
[M+Na-2H]-	200.009596	139.4
[M]+	179.03438142	137.5
[M]-	179.03547858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe