CID 104231

2-phenylthio-5-trifluoromethylbenzoic acid

Structural Information

Molecular Formula
C14H9F3O2S
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H9F3O2S/c15-14(16,17)9-6-7-12(11(8-9)13(18)19)20-10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKey
QTOLCTUWRPDFOF-UHFFFAOYSA-N
Compound name
2-phenylsulfanyl-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

298.02753 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03481 160.5
[M+Na]+ 321.01675 169.1
[M-H]- 297.02025 162.3
[M+NH4]+ 316.06135 175.4
[M+K]+ 336.99069 163.5
[M+H-H2O]+ 281.02479 151.3
[M+HCOO]- 343.02573 173.1
[M+CH3COO]- 357.04138 197.4
[M+Na-2H]- 319.00220 161.7
[M]+ 298.02698 158.4
[M]- 298.02808 158.4
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