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
1
Annotation Hits

0
References

361
Patents

189.93552 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.94280 131.0
[M+Na]+ 212.92474 140.2
[M-H]- 188.92824 129.1
[M+NH4]+ 207.96934 151.2
[M+K]+ 228.89868 135.6
[M+H-H2O]+ 172.93278 130.2
[M+HCOO]- 234.93372 137.3
[M+CH3COO]- 248.94937 176.8
[M+Na-2H]- 210.91019 136.0
[M]+ 189.93497 133.0
[M]- 189.93607 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe