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

31
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 152.3
[M+Na]+ 311.01135 161.1
[M-H]- 287.01485 146.1
[M+NH4]+ 306.05595 166.5
[M+K]+ 326.98529 157.7
[M+H-H2O]+ 271.01939 142.7
[M+HCOO]- 333.02033 162.8
[M+CH3COO]- 347.03598 194.9
[M+Na-2H]- 308.99680 153.4
[M]+ 288.02158 143.2
[M]- 288.02268 143.2
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