CID 3003147

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

Structural Information

Molecular Formula
C13H11N3OS3
SMILES
CCN1C(=O)C2=C(NC1=S)N(C(=S)S2)C3=CC=CC=C3
InChI
InChI=1S/C13H11N3OS3/c1-2-15-11(17)9-10(14-12(15)18)16(13(19)20-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,18)
InChIKey
XMGVOPKKSBBISJ-UHFFFAOYSA-N
Compound name
6-ethyl-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

321.00644 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.01372 165.3
[M+Na]+ 343.99566 180.6
[M-H]- 319.99916 168.8
[M+NH4]+ 339.04026 179.8
[M+K]+ 359.96960 169.9
[M+H-H2O]+ 304.00370 160.3
[M+HCOO]- 366.00464 171.6
[M+CH3COO]- 380.02029 176.6
[M+Na-2H]- 341.98111 165.3
[M]+ 321.00589 169.0
[M]- 321.00699 169.0
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.