CID 123460

Methyl malonyl chloride

Structural Information

Molecular Formula

SMILES

COC(=O)CC(=O)Cl

InChI

InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3

InChIKey

UTBCRHAMJFMIIR-UHFFFAOYSA-N

Compound name

methyl 3-chloro-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1797
Patents: 135.99272 Da
Monoisotopic Mass: 0.6
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]+	136.999996	120.3
[M+Na]+	158.981938	129.4
[M-H]-	134.985444	121.2
[M+NH4]+	154.026543	143.0
[M+K]+	174.955878	128.6
[M+H-H2O]+	118.989980	117.3
[M+HCOO]-	180.990921	139.5
[M+CH3COO]-	195.006571	170.2
[M+Na-2H]-	156.967386	125.8
[M]+	135.99217142	124.3
[M]-	135.99326858	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe