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

84
Patents

208.01474 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.022016 134.7
[M+Na]+ 231.003958 144.6
[M-H]- 207.007464 132.6
[M+NH4]+ 226.048563 153.1
[M+K]+ 246.977898 141.7
[M+H-H2O]+ 191.012000 126.6
[M+HCOO]- 253.012941 151.9
[M+CH3COO]- 267.028591 182.8
[M+Na-2H]- 228.989406 138.7
[M]+ 208.01419142 129.2
[M]- 208.01528858 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