CID 485164

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

Structural Information

Molecular Formula
C21H16ClN3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C21H16ClN3O2S3/c1-2-24-19(27)17-18(25(21(28)30-17)15-6-4-3-5-7-15)23-20(24)29-12-16(26)13-8-10-14(22)11-9-13/h3-11H,2,12H2,1H3
InChIKey
OCJWCSVRRHYMCP-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethyl-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

473.0093 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.01658 202.9
[M+Na]+ 495.99852 216.7
[M-H]- 472.00202 210.3
[M+NH4]+ 491.04312 212.4
[M+K]+ 511.97246 205.7
[M+H-H2O]+ 456.00656 196.7
[M+HCOO]- 518.00750 204.5
[M+CH3COO]- 532.02315 211.9
[M+Na-2H]- 493.98397 201.3
[M]+ 473.00875 211.3
[M]- 473.00985 211.3
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.