CID 104231

52548-96-6

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
1
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 166.5
[M+Na]+ 321.01675 176.5
[M+NH4]+ 316.06135 172.2
[M+K]+ 336.99069 169.0
[M-H]- 297.02025 165.3
[M+Na-2H]- 319.00220 171.8
[M]+ 298.02698 167.9
[M]- 298.02808 167.9
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