CID 591169

16261-80-6

Structural Information

Molecular Formula
C10H6F6O3
SMILES
C1=CC(=CC=C1C(=O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H6F6O3/c11-9(12,13)8(19,10(14,15)16)6-3-1-5(2-4-6)7(17)18/h1-4,19H,(H,17,18)
InChIKey
DLJNNINHDYILFL-UHFFFAOYSA-N
Compound name
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

288.02213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02941 152.7
[M+Na]+ 311.01135 161.3
[M-H]- 287.01485 146.5
[M+NH4]+ 306.05595 166.7
[M+K]+ 326.98529 157.8
[M+H-H2O]+ 271.01939 143.3
[M+HCOO]- 333.02033 162.6
[M+CH3COO]- 347.03598 193.4
[M+Na-2H]- 308.99680 156.7
[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