CID 3015258

N-(2-chloroethyl)-3-oxobutyramide

Structural Information

Molecular Formula

C₆H₁₀ClNO₂

SMILES

CC(=O)CC(=O)NCCCl

InChI

InChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)

InChIKey

TXICEFBDNMLWRL-UHFFFAOYSA-N

Compound name

N-(2-chloroethyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 163.04001 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]+	164.047286	132.6
[M+Na]+	186.029228	140.0
[M-H]-	162.032734	133.0
[M+NH4]+	181.073833	153.9
[M+K]+	202.003168	138.1
[M+H-H2O]+	146.037270	128.8
[M+HCOO]-	208.038211	151.9
[M+CH3COO]-	222.053861	178.9
[M+Na-2H]-	184.014676	137.0
[M]+	163.03946142	135.1
[M]-	163.04055858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe