CID 230088

4,4,4-trichloro-3-hydroxybutanoic acid

Structural Information

Molecular Formula
C4H5Cl3O3
SMILES
C(C(C(Cl)(Cl)Cl)O)C(=O)O
InChI
InChI=1S/C4H5Cl3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)
InChIKey
PNRIZWCHOZUISE-UHFFFAOYSA-N
Compound name
4,4,4-trichloro-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

64
Patents

205.93042 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.93770 131.8
[M+Na]+ 228.91964 140.3
[M-H]- 204.92314 128.8
[M+NH4]+ 223.96424 150.7
[M+K]+ 244.89358 135.9
[M+H-H2O]+ 188.92768 131.5
[M+HCOO]- 250.92862 136.2
[M+CH3COO]- 264.94427 177.0
[M+Na-2H]- 226.90509 135.5
[M]+ 205.92987 133.0
[M]- 205.93097 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