CID 2775113

2-hydroxy-2-(trifluoromethyl)butyric acid

Structural Information

Molecular Formula
C5H7F3O3
SMILES
CCC(C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C5H7F3O3/c1-2-4(11,3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)
InChIKey
HPUAIGRGCRIKGO-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

172.03473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.042006 129.5
[M+Na]+ 195.023948 137.3
[M-H]- 171.027454 123.6
[M+NH4]+ 190.068553 148.4
[M+K]+ 210.997888 136.4
[M+H-H2O]+ 155.031990 123.9
[M+HCOO]- 217.032931 144.3
[M+CH3COO]- 231.048581 173.1
[M+Na-2H]- 193.009396 134.7
[M]+ 172.03418142 124.6
[M]- 172.03527858 124.6
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