CID 574607

Methyl 3-chlorocarbonylpropenoate

Structural Information

Molecular Formula

SMILES

COC(=O)C=CC(=O)Cl

InChI

InChI=1S/C5H5ClO3/c1-9-5(8)3-2-4(6)7/h2-3H,1H3

InChIKey

JHDQHPJHLHKZDL-UHFFFAOYSA-N

Compound name

methyl 4-chloro-4-oxobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 147.99272 Da
Monoisotopic Mass: 1.4
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]+	149.00000	125.4
[M+Na]+	170.98194	136.1
[M+NH4]+	166.02654	132.5
[M+K]+	186.95588	131.5
[M-H]-	146.98544	123.4
[M+Na-2H]-	168.96739	128.6
[M]+	147.99217	126.3
[M]-	147.99327	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe