CID 2723815

3,3,3-trichloro-2,2-dihydroxypropanoic acid

Structural Information

Molecular Formula
C3H3Cl3O4
SMILES
C(=O)(C(C(Cl)(Cl)Cl)(O)O)O
InChI
InChI=1S/C3H3Cl3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
InChIKey
IMXRFUZDYLVLKI-UHFFFAOYSA-N
Compound name
3,3,3-trichloro-2,2-dihydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

207.9097 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.91698 130.0
[M+Na]+ 230.89892 139.0
[M-H]- 206.90242 126.2
[M+NH4]+ 225.94352 148.2
[M+K]+ 246.87286 134.5
[M+H-H2O]+ 190.90696 130.4
[M+HCOO]- 252.90790 133.0
[M+CH3COO]- 266.92355 173.4
[M+Na-2H]- 228.88437 135.8
[M]+ 207.90915 130.5
[M]- 207.91025 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe