CID 143579

4-(trifluoroacetyl)benzoic acid

Structural Information

Molecular Formula
C9H5F3O3
SMILES
C1=CC(=CC=C1C(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
InChIKey
WLTZCRCZDLLXQP-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroacetyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

276
Patents

218.01907 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02635 138.5
[M+Na]+ 241.00829 147.0
[M-H]- 217.01179 137.3
[M+NH4]+ 236.05289 156.1
[M+K]+ 256.98223 144.7
[M+H-H2O]+ 201.01633 130.9
[M+HCOO]- 263.01727 155.9
[M+CH3COO]- 277.03292 183.8
[M+Na-2H]- 238.99374 142.2
[M]+ 218.01852 134.4
[M]- 218.01962 134.4
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