CID 19800617

4,4,4-trifluoro-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C4H5F3O3
SMILES
C(C(C(=O)O)O)C(F)(F)F
InChI
InChI=1S/C4H5F3O3/c5-4(6,7)1-2(8)3(9)10/h2,8H,1H2,(H,9,10)
InChIKey
FGKVOERQNLHPOO-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

158.01907 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02635 125.4
[M+Na]+ 181.00829 132.9
[M-H]- 157.01179 119.4
[M+NH4]+ 176.05289 144.7
[M+K]+ 196.98223 132.3
[M+H-H2O]+ 141.01633 119.3
[M+HCOO]- 203.01727 141.0
[M+CH3COO]- 217.03292 170.5
[M+Na-2H]- 178.99374 129.0
[M]+ 158.01852 120.0
[M]- 158.01962 120.0
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