CID 54681396

Chembl278499

Structural Information

Molecular Formula
C19H13F3O3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=CC=C3)C(F)(F)F)O
InChI
InChI=1S/C19H13F3O3S/c20-19(21,22)14-8-4-7-13(9-14)16-10-15(23)17(18(24)25-16)26-11-12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKey
YBLPDUZVKFBVDZ-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethyl)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

378.05374 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06102 183.3
[M+Na]+ 401.04296 193.3
[M-H]- 377.04646 189.3
[M+NH4]+ 396.08756 193.9
[M+K]+ 417.01690 187.4
[M+H-H2O]+ 361.05100 172.4
[M+HCOO]- 423.05194 196.2
[M+CH3COO]- 437.06759 212.1
[M+Na-2H]- 399.02841 185.0
[M]+ 378.05319 183.8
[M]- 378.05429 183.8
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