CID 519967

Methyl 3,3-dichloroacrylate

Structural Information

Molecular Formula

C₄H₄Cl₂O₂

SMILES

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

InChI

InChI=1S/C4H4Cl2O2/c1-8-4(7)2-3(5)6/h2H,1H3

InChIKey

YPCKXQGCSGMTIR-UHFFFAOYSA-N

Compound name

methyl 3,3-dichloroprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 153.95883 Da
Monoisotopic Mass: 1.8
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]+	154.966106	123.1
[M+Na]+	176.948048	132.6
[M-H]-	152.951554	123.4
[M+NH4]+	171.992653	145.5
[M+K]+	192.921988	129.7
[M+H-H2O]+	136.956090	121.2
[M+HCOO]-	198.957031	137.1
[M+CH3COO]-	212.972681	172.5
[M+Na-2H]-	174.933496	128.0
[M]+	153.95828142	126.4
[M]-	153.95937858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe