CID 170901135

2-fluoro-3,5-bis(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H3F7O2
SMILES
C1=C(C=C(C(=C1C(=O)O)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H3F7O2/c10-6-4(7(17)18)1-3(8(11,12)13)2-5(6)9(14,15)16/h1-2H,(H,17,18)
InChIKey
JINVGLSHQMGTEK-UHFFFAOYSA-N
Compound name
2-fluoro-3,5-bis(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.00214 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.00942 147.6
[M+Na]+ 298.99136 158.6
[M-H]- 274.99486 142.0
[M+NH4]+ 294.03596 163.3
[M+K]+ 314.96530 154.7
[M+H-H2O]+ 258.99940 137.2
[M+HCOO]- 321.00034 159.5
[M+CH3COO]- 335.01599 195.7
[M+Na-2H]- 296.97681 149.4
[M]+ 276.00159 138.2
[M]- 276.00269 138.2
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

No patent data available for this compound.