CID 83388977

2-fluoro-5-(trifluoroacetyl)benzoic acid

Structural Information

Molecular Formula
C9H4F4O3
SMILES
C1=CC(=C(C=C1C(=O)C(F)(F)F)C(=O)O)F
InChI
InChI=1S/C9H4F4O3/c10-6-2-1-4(3-5(6)8(15)16)7(14)9(11,12)13/h1-3H,(H,15,16)
InChIKey
NOAIHQGBPNCCFI-UHFFFAOYSA-N
Compound name
2-fluoro-5-(2,2,2-trifluoroacetyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.00966 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01694 140.5
[M+Na]+ 258.99888 150.0
[M-H]- 235.00238 138.3
[M+NH4]+ 254.04348 157.6
[M+K]+ 274.97282 147.3
[M+H-H2O]+ 219.00692 132.2
[M+HCOO]- 281.00786 156.8
[M+CH3COO]- 295.02351 187.9
[M+Na-2H]- 256.98433 142.9
[M]+ 236.00911 135.6
[M]- 236.01021 135.6
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.