CID 92017753

2,4-difluoro-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3F5O2
SMILES
C1=C(C(=CC(=C1C(F)(F)F)F)F)C(=O)O
InChI
InChI=1S/C8H3F5O2/c9-5-2-6(10)4(8(11,12)13)1-3(5)7(14)15/h1-2H,(H,14,15)
InChIKey
SQWIBAQCNRNRKF-UHFFFAOYSA-N
Compound name
2,4-difluoro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.00533 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01261 136.9
[M+Na]+ 248.99455 147.9
[M-H]- 224.99805 133.9
[M+NH4]+ 244.03915 154.8
[M+K]+ 264.96849 144.5
[M+H-H2O]+ 209.00259 128.1
[M+HCOO]- 271.00353 153.0
[M+CH3COO]- 285.01918 186.9
[M+Na-2H]- 246.98000 139.7
[M]+ 226.00478 130.6
[M]- 226.00588 130.6
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

No patent data available for this compound.