CID 15272

3,3-dichloroacrylic acid

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: 110
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]+	140.95047	120.3
[M+Na]+	162.93241	131.6
[M+NH4]+	157.97701	128.1
[M+K]+	178.90635	126.8
[M-H]-	138.93591	118.5
[M+Na-2H]-	160.91786	124.0
[M]+	139.94264	121.6
[M]-	139.94374	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe