CID 519222

3-fluoro-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F4O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
NSGKIIGVPBTOBF-UHFFFAOYSA-N
Compound name
3-fluoro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

525
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

literature stripe

Patent stripe

patents stripe