CID 3021370

Dichloropyruvic acid

Structural Information

Molecular Formula

C₃H₂Cl₂O₃

SMILES

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

InChI

InChI=1S/C3H2Cl2O3/c4-2(5)1(6)3(7)8/h2H,(H,7,8)

InChIKey

HJEBEQSPVFKBOQ-UHFFFAOYSA-N

Compound name

3,3-dichloro-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 155.9381 Da
Monoisotopic Mass: 1.0
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]+	156.94538	120.2
[M+Na]+	178.92732	129.3
[M-H]-	154.93082	119.4
[M+NH4]+	173.97192	141.6
[M+K]+	194.90126	126.6
[M+H-H2O]+	138.93536	118.7
[M+HCOO]-	200.93630	132.4
[M+CH3COO]-	214.95195	171.1
[M+Na-2H]-	176.91277	124.0
[M]+	155.93755	122.3
[M]-	155.93865	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe