CID 485170

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

Structural Information

Molecular Formula
C26H19N3O2S3
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4)SC(=S)N3C5=CC=CC=C5
InChI
InChI=1S/C26H19N3O2S3/c1-17-12-14-18(15-13-17)21(30)16-33-25-27-23-22(24(31)29(25)20-10-6-3-7-11-20)34-26(32)28(23)19-8-4-2-5-9-19/h2-15H,16H2,1H3
InChIKey
UOVMNUSNDGHRHE-UHFFFAOYSA-N
Compound name
5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,6-diphenyl-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

501.06393 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.07121 214.8
[M+Na]+ 524.05315 227.7
[M-H]- 500.05665 224.5
[M+NH4]+ 519.09775 221.8
[M+K]+ 540.02709 216.1
[M+H-H2O]+ 484.06119 206.9
[M+HCOO]- 546.06213 220.8
[M+CH3COO]- 560.07778 222.9
[M+Na-2H]- 522.03860 213.9
[M]+ 501.06338 220.3
[M]- 501.06448 220.3
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

No patent data available for this compound.