CID 287249

3,3,3-trifluoro-2-phenylpropanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

404
Patents

204.03981 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 137.7
[M+Na]+ 227.02903 145.1
[M-H]- 203.03253 136.1
[M+NH4]+ 222.07363 155.7
[M+K]+ 243.00297 142.8
[M+H-H2O]+ 187.03707 130.0
[M+HCOO]- 249.03801 154.7
[M+CH3COO]- 263.05366 181.4
[M+Na-2H]- 225.01448 141.9
[M]+ 204.03926 132.5
[M]- 204.04036 132.5
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

patents stripe