CID 2776796

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8HF7O2
SMILES
C1(=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)C(=O)O
InChI
InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)
InChIKey
VSDRQVXQXFLZEG-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

261.98648 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.99376 141.8
[M+Na]+ 284.97570 154.5
[M-H]- 260.97920 136.8
[M+NH4]+ 280.02030 158.5
[M+K]+ 300.94964 150.4
[M+H-H2O]+ 244.98374 131.6
[M+HCOO]- 306.98468 155.6
[M+CH3COO]- 321.00033 195.4
[M+Na-2H]- 282.96115 142.0
[M]+ 261.98593 133.5
[M]- 261.98703 133.5
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