CID 75365

4,4,4-trichlorobutyric acid

Structural Information

Molecular Formula

C₄H₅Cl₃O₂

SMILES

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

InChI

InChI=1S/C4H5Cl3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)

InChIKey

KXPULUVMTDIQOQ-UHFFFAOYSA-N

Compound name

4,4,4-trichlorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 375
Patents: 189.93552 Da
Monoisotopic Mass: 1.9
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]+	190.942796	131.0
[M+Na]+	212.924738	140.2
[M-H]-	188.928244	129.1
[M+NH4]+	207.969343	151.2
[M+K]+	228.898678	135.6
[M+H-H2O]+	172.932780	130.2
[M+HCOO]-	234.933721	137.3
[M+CH3COO]-	248.949371	176.8
[M+Na-2H]-	210.910186	136.0
[M]+	189.93497142	133.0
[M]-	189.93606858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe