CID 2774780

3-fluoro-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F4O2
SMILES
C1=CC(=C(C(=C1)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H4F4O2/c9-5-3-1-2-4(7(13)14)6(5)8(10,11)12/h1-3H,(H,13,14)
InChIKey
CDGGKKODENBDJO-UHFFFAOYSA-N
Compound name
3-fluoro-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

208.01474 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02202 134.7
[M+Na]+ 231.00396 144.6
[M-H]- 207.00746 132.6
[M+NH4]+ 226.04856 153.1
[M+K]+ 246.97790 141.7
[M+H-H2O]+ 191.01200 126.6
[M+HCOO]- 253.01294 151.9
[M+CH3COO]- 267.02859 182.8
[M+Na-2H]- 228.98941 138.7
[M]+ 208.01419 129.2
[M]- 208.01529 129.2
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