CID 15272

1561-20-2

Structural Information

Molecular Formula

C₃H₂Cl₂O₂

SMILES

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

InChI

InChI=1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)

InChIKey

HYODZVPUCNBWNY-UHFFFAOYSA-N

Compound name

3,3-dichloroprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 139.94319 Da
Monoisotopic Mass: 1.5
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]+	140.950466	118.9
[M+Na]+	162.932408	128.3
[M-H]-	138.935914	117.9
[M+NH4]+	157.977013	141.0
[M+K]+	178.906348	124.6
[M+H-H2O]+	122.940450	117.5
[M+HCOO]-	184.941391	131.7
[M+CH3COO]-	198.957041	167.5
[M+Na-2H]-	160.917856	123.7
[M]+	139.94264142	120.0
[M]-	139.94373858	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe