CID 490029

Thiazolo[4,5-d]pyrimidin-7(6h)-one, 5-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-2,3-dihydro-3,6-dimethyl-2-thioxo-

Structural Information

Molecular Formula
C15H12ClN3O2S3
SMILES
CN1C2=C(C(=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)C)SC1=S
InChI
InChI=1S/C15H12ClN3O2S3/c1-18-12-11(24-15(18)22)13(21)19(2)14(17-12)23-7-10(20)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3
InChIKey
UVUZJSSBEWMZOP-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethyl-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

396.97803 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.98531 181.9
[M+Na]+ 419.96725 196.6
[M-H]- 395.97075 186.9
[M+NH4]+ 415.01185 194.8
[M+K]+ 435.94119 186.8
[M+H-H2O]+ 379.97529 177.1
[M+HCOO]- 441.97623 183.5
[M+CH3COO]- 455.99188 192.4
[M+Na-2H]- 417.95270 180.1
[M]+ 396.97748 190.6
[M]- 396.97858 190.6
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.