CID 2756743

3,5-bis(trifluoromethyl)mandelic acid

Structural Information

Molecular Formula
C10H6F6O3
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(C(=O)O)O
InChI
InChI=1S/C10H6F6O3/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7,17H,(H,18,19)
InChIKey
ZVACZNUZAKRYHT-UHFFFAOYSA-N
Compound name
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

288.02213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02941 172.5
[M+Na]+ 311.01135 176.0
[M+NH4]+ 306.05595 173.2
[M+K]+ 326.98529 173.7
[M-H]- 287.01485 164.2
[M+Na-2H]- 308.99680 171.2
[M]+ 288.02158 170.1
[M]- 288.02268 170.1
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