CID 18660

Chloropon

Structural Information

Molecular Formula

C₃H₃Cl₃O₂

SMILES

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

InChI

InChI=1S/C3H3Cl3O2/c4-1-3(5,6)2(7)8/h1H2,(H,7,8)

InChIKey

QZEKHJXYZSJVCL-UHFFFAOYSA-N

Compound name

2,2,3-trichloropropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5070
Patents: 175.91986 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]+	176.92714	126.2
[M+Na]+	198.90908	135.7
[M-H]-	174.91258	124.4
[M+NH4]+	193.95368	146.8
[M+K]+	214.88302	131.4
[M+H-H2O]+	158.91712	125.6
[M+HCOO]-	220.91806	132.8
[M+CH3COO]-	234.93371	174.5
[M+Na-2H]-	196.89453	131.7
[M]+	175.91931	127.9
[M]-	175.92041	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe