CID 9458

Triflusal

Structural Information

Molecular Formula
C10H7F3O4
SMILES
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKey
RMWVZGDJPAKBDE-UHFFFAOYSA-N
Compound name
2-acetyloxy-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

213
References

4418
Patents

248.02965 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03693 145.5
[M+Na]+ 271.01887 154.5
[M-H]- 247.02237 144.6
[M+NH4]+ 266.06347 162.2
[M+K]+ 286.99281 152.6
[M+H-H2O]+ 231.02691 137.8
[M+HCOO]- 293.02785 162.8
[M+CH3COO]- 307.04350 189.5
[M+Na-2H]- 269.00432 148.1
[M]+ 248.02910 143.6
[M]- 248.03020 143.6
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