CID 23067884

4-(1,2,2-trifluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=CC(=CC=C1C(C(F)F)F)C(=O)O
InChI
InChI=1S/C9H7F3O2/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,7-8H,(H,13,14)
InChIKey
YJODISCXZGOZDT-UHFFFAOYSA-N
Compound name
4-(1,2,2-trifluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

204.03981 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 137.5
[M+Na]+ 227.02903 145.0
[M-H]- 203.03253 136.0
[M+NH4]+ 222.07363 155.5
[M+K]+ 243.00297 142.7
[M+H-H2O]+ 187.03707 129.4
[M+HCOO]- 249.03801 155.0
[M+CH3COO]- 263.05366 183.9
[M+Na-2H]- 225.01448 139.0
[M]+ 204.03926 132.6
[M]- 204.04036 132.6
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

patents stripe