CID 383358

Nsc671472

Structural Information

Molecular Formula
C12H15N3O3S3
SMILES
CCN1C2=C(C(=O)N(C1=S)CC(=O)OCC)N=C(S2)SC
InChI
InChI=1S/C12H15N3O3S3/c1-4-14-10-8(13-11(20-3)21-10)9(17)15(12(14)19)6-7(16)18-5-2/h4-6H2,1-3H3
InChIKey
NNPFGWNJYLQTIS-UHFFFAOYSA-N
Compound name
ethyl 2-(4-ethyl-2-methylsulfanyl-7-oxo-5-sulfanylidene-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02756 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03484 170.7
[M+Na]+ 368.01678 183.6
[M-H]- 344.02028 171.9
[M+NH4]+ 363.06138 184.7
[M+K]+ 383.99072 176.1
[M+H-H2O]+ 328.02482 165.4
[M+HCOO]- 390.02576 176.0
[M+CH3COO]- 404.04141 208.5
[M+Na-2H]- 366.00223 168.8
[M]+ 345.02701 179.8
[M]- 345.02811 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.