CID 178200115

3-(1,1,2-trifluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=CC(=CC(=C1)C(CF)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O2/c10-5-9(11,12)7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
SSVLJBXYGVAXKK-UHFFFAOYSA-N
Compound name
3-(1,1,2-trifluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 137.1
[M+Na]+ 227.029028 145.6
[M-H]- 203.032534 135.8
[M+NH4]+ 222.073633 155.4
[M+K]+ 243.002968 142.8
[M+H-H2O]+ 187.037070 129.5
[M+HCOO]- 249.038011 155.1
[M+CH3COO]- 263.053661 182.4
[M+Na-2H]- 225.014476 141.9
[M]+ 204.03926142 133.0
[M]- 204.04035858 133.0
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.