CID 27735

16174-88-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

298.02753 Da
Monoisotopic Mass

5.2
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

literature stripe

Patent stripe

patents stripe