CID 54718673

Chembl274046

Structural Information

Molecular Formula
C20H12F6O3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(OC2=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C20H12F6O3S/c21-19(22,23)13-6-12(7-14(8-13)20(24,25)26)16-9-15(27)17(18(28)29-16)30-10-11-4-2-1-3-5-11/h1-9,27H,10H2
InChIKey
TVYMQFVEBGFYNP-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

446.04114 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04842 197.2
[M+Na]+ 469.03036 207.9
[M-H]- 445.03386 199.3
[M+NH4]+ 464.07496 205.0
[M+K]+ 485.00430 201.1
[M+H-H2O]+ 429.03840 183.6
[M+HCOO]- 491.03934 204.7
[M+CH3COO]- 505.05499 224.3
[M+Na-2H]- 467.01581 197.0
[M]+ 446.04059 194.3
[M]- 446.04169 194.3
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