CID 54681381

Chembl441952

Structural Information

Molecular Formula
C19H13F3O4S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=CC=C3)OC(F)(F)F)O
InChI
InChI=1S/C19H13F3O4S/c20-19(21,22)26-14-8-4-7-13(9-14)16-10-15(23)17(18(24)25-16)27-11-12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKey
VCJPOKHDQYUPRC-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

394.04868 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05596 186.8
[M+Na]+ 417.03790 196.5
[M-H]- 393.04140 192.7
[M+NH4]+ 412.08250 196.5
[M+K]+ 433.01184 191.2
[M+H-H2O]+ 377.04594 175.5
[M+HCOO]- 439.04688 199.8
[M+CH3COO]- 453.06253 214.3
[M+Na-2H]- 415.02335 188.7
[M]+ 394.04813 188.7
[M]- 394.04923 188.7
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