CID 282209

2,6-dimercapto-3,5-diphenyl-4h-thiopyran-4-one

Structural Information

Molecular Formula
C17H12OS3
SMILES
C1=CC=C(C=C1)C2=C(SC(=C(C2=O)C3=CC=CC=C3)S)S
InChI
InChI=1S/C17H12OS3/c18-15-13(11-7-3-1-4-8-11)16(19)21-17(20)14(15)12-9-5-2-6-10-12/h1-10,19-20H
InChIKey
SEBANRXRDDGSFC-UHFFFAOYSA-N
Compound name
3,5-diphenyl-2,6-bis(sulfanyl)thiopyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.00504 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01232 167.7
[M+Na]+ 350.99426 178.7
[M-H]- 326.99776 177.0
[M+NH4]+ 346.03886 182.6
[M+K]+ 366.96820 169.3
[M+H-H2O]+ 311.00230 160.5
[M+HCOO]- 373.00324 176.6
[M+CH3COO]- 387.01889 179.0
[M+Na-2H]- 348.97971 168.5
[M]+ 328.00449 169.8
[M]- 328.00559 169.8
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

No patent data available for this compound.