CID 6597

Dichloroacetic acid

Structural Information

Molecular Formula

C₂H₂Cl₂O₂

SMILES

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

InChI

InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

InChIKey

JXTHNDFMNIQAHM-UHFFFAOYSA-N

Compound name

2,2-dichloroacetic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1631
References: 95560
Patents: 127.943184 Da
Monoisotopic Mass: 0.9
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]+	128.950460	115.2
[M+Na]+	150.932402	124.6
[M-H]-	126.935908	114.3
[M+NH4]+	145.977007	137.7
[M+K]+	166.906342	121.8
[M+H-H2O]+	110.940444	113.8
[M+HCOO]-	172.941385	128.1
[M+CH3COO]-	186.957035	166.2
[M+Na-2H]-	148.917850	120.5
[M]+	127.94263542	116.6
[M]-	127.94373258	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe