CID 2760712

44864-47-3

Structural Information

Molecular Formula
C4H5F3O3
SMILES
C[C@@](C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m1/s1
InChIKey
CTGJACFEVDCYMC-GSVOUGTGSA-N
Compound name
(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

933
Patents

158.01907 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.026346 124.7
[M+Na]+ 181.008288 133.0
[M-H]- 157.011794 119.0
[M+NH4]+ 176.052893 144.2
[M+K]+ 196.982228 132.3
[M+H-H2O]+ 141.016330 119.3
[M+HCOO]- 203.017271 139.8
[M+CH3COO]- 217.032921 170.1
[M+Na-2H]- 178.993736 130.5
[M]+ 158.01852142 119.5
[M]- 158.01961858 119.5
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