CID 3003146

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

Structural Information

Molecular Formula
C12H9N3OS3
SMILES
CN1C(=O)C2=C(NC1=S)N(C(=S)S2)C3=CC=CC=C3
InChI
InChI=1S/C12H9N3OS3/c1-14-10(16)8-9(13-11(14)17)15(12(18)19-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,17)
InChIKey
ZPRKZFADPPNWRV-UHFFFAOYSA-N
Compound name
6-methyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.99078 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.99806 161.4
[M+Na]+ 329.98000 177.3
[M-H]- 305.98350 165.2
[M+NH4]+ 325.02460 176.6
[M+K]+ 345.95394 166.8
[M+H-H2O]+ 289.98804 156.6
[M+HCOO]- 351.98898 168.0
[M+CH3COO]- 366.00463 173.2
[M+Na-2H]- 327.96545 161.8
[M]+ 306.99023 164.9
[M]- 306.99133 164.9
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.