CID 484527

5-ethylsulfanyl-3-(o-tolyl)-6-phenyl-2-thioxo-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C20H17N3OS3
SMILES
CCSC1=NC2=C(C(=O)N1C3=CC=CC=C3)SC(=S)N2C4=CC=CC=C4C
InChI
InChI=1S/C20H17N3OS3/c1-3-26-19-21-17-16(18(24)22(19)14-10-5-4-6-11-14)27-20(25)23(17)15-12-8-7-9-13(15)2/h4-12H,3H2,1-2H3
InChIKey
AIGQELRCOHSUNE-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.05338 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.06066 190.8
[M+Na]+ 434.04260 205.6
[M-H]- 410.04610 198.3
[M+NH4]+ 429.08720 202.3
[M+K]+ 450.01654 194.6
[M+H-H2O]+ 394.05064 184.1
[M+HCOO]- 456.05158 197.9
[M+CH3COO]- 470.06723 201.0
[M+Na-2H]- 432.02805 190.1
[M]+ 411.05283 197.0
[M]- 411.05393 197.0
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

No patent data available for this compound.