CID 935891

577762-51-7

Structural Information

Molecular Formula
C13H16N2O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)OC)SC(=C2C)C
InChI
InChI=1S/C13H16N2O3S2/c1-5-15-12(17)10-7(2)8(3)20-11(10)14-13(15)19-6-9(16)18-4/h5-6H2,1-4H3
InChIKey
HAEQUJZVJNAWGC-UHFFFAOYSA-N
Compound name
methyl 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06024 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06752 166.3
[M+Na]+ 335.04946 178.9
[M-H]- 311.05296 169.6
[M+NH4]+ 330.09406 183.3
[M+K]+ 351.02340 173.9
[M+H-H2O]+ 295.05750 160.7
[M+HCOO]- 357.05844 178.2
[M+CH3COO]- 371.07409 204.5
[M+Na-2H]- 333.03491 164.9
[M]+ 312.05969 177.0
[M]- 312.06079 177.0
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.