CID 485159

2,3-dihydro-3-phenyl-5-(benzoylmethyl)thio-6-methyl-2-thioxothiazolo[4,5-d]pyrimidine-7(6h)-one

Structural Information

Molecular Formula
C20H15N3O2S3
SMILES
CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C20H15N3O2S3/c1-22-18(25)16-17(23(20(26)28-16)14-10-6-3-7-11-14)21-19(22)27-12-15(24)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKey
BQGOXSCZYJBEIO-UHFFFAOYSA-N
Compound name
6-methyl-5-phenacylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.03265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.03993 194.2
[M+Na]+ 448.02187 207.6
[M-H]- 424.02537 201.4
[M+NH4]+ 443.06647 204.5
[M+K]+ 463.99581 197.2
[M+H-H2O]+ 408.02991 187.4
[M+HCOO]- 470.03085 200.6
[M+CH3COO]- 484.04650 203.7
[M+Na-2H]- 446.00732 193.8
[M]+ 425.03210 200.1
[M]- 425.03320 200.1
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.