CID 688255

4-fluoro-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F4O2
SMILES
C1=CC(=C(C=C1F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey
JUHPDXOIGLHXTC-UHFFFAOYSA-N
Compound name
4-fluoro-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

511
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 149.0
[M+Na]+ 231.00396 156.7
[M+NH4]+ 226.04856 153.0
[M+K]+ 246.97790 152.6
[M-H]- 207.00746 143.8
[M+Na-2H]- 228.98941 151.2
[M]+ 208.01419 148.2
[M]- 208.01529 148.2
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

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