CID 485160

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

Structural Information

Molecular Formula
C20H14ClN3O2S3
SMILES
CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C20H14ClN3O2S3/c1-23-18(26)16-17(24(20(27)29-16)14-5-3-2-4-6-14)22-19(23)28-11-15(25)12-7-9-13(21)10-8-12/h2-10H,11H2,1H3
InChIKey
DAQACRYATSNARE-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-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

458.99368 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00096 199.2
[M+Na]+ 481.98290 213.4
[M-H]- 457.98640 206.8
[M+NH4]+ 477.02750 209.3
[M+K]+ 497.95684 202.6
[M+H-H2O]+ 441.99094 193.2
[M+HCOO]- 503.99188 201.1
[M+CH3COO]- 518.00753 208.6
[M+Na-2H]- 479.96835 197.9
[M]+ 458.99313 207.3
[M]- 458.99423 207.3
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.