CID 485166

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

Structural Information

Molecular Formula
C22H19N3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)C)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3O2S3/c1-3-24-20(27)18-19(25(22(28)30-18)16-7-5-4-6-8-16)23-21(24)29-13-17(26)15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3
InChIKey
CGOJCCBUFWLPQM-UHFFFAOYSA-N
Compound name
6-ethyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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

453.06393 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07121 201.9
[M+Na]+ 476.05315 215.0
[M-H]- 452.05665 209.0
[M+NH4]+ 471.09775 211.3
[M+K]+ 492.02709 204.2
[M+H-H2O]+ 436.06119 194.9
[M+HCOO]- 498.06213 207.6
[M+CH3COO]- 512.07778 210.8
[M+Na-2H]- 474.03860 200.1
[M]+ 453.06338 208.8
[M]- 453.06448 208.8
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

No patent data available for this compound.