CID 490030

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

Structural Information

Molecular Formula
C15H12BrN3O2S3
SMILES
CN1C2=C(C(=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Br)C)SC1=S
InChI
InChI=1S/C15H12BrN3O2S3/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
RZMPTVNYQBLACX-UHFFFAOYSA-N
Compound name
5-[2-(4-bromophenyl)-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

440.9275 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.93478 160.6
[M+Na]+ 463.91672 178.4
[M-H]- 439.92022 168.3
[M+NH4]+ 458.96132 175.5
[M+K]+ 479.89066 162.4
[M+H-H2O]+ 423.92476 162.4
[M+HCOO]- 485.92570 166.3
[M+CH3COO]- 499.94135 174.4
[M+Na-2H]- 461.90217 163.5
[M]+ 440.92695 185.7
[M]- 440.92805 185.7
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.