CID 793054

331964-48-8

Structural Information

Molecular Formula
C15H18N2O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)OC)SC3=C2CCCC3
InChI
InChI=1S/C15H18N2O3S2/c1-3-17-14(19)12-9-6-4-5-7-10(9)22-13(12)16-15(17)21-8-11(18)20-2/h3-8H2,1-2H3
InChIKey
DKFLOGOFKFTUQR-UHFFFAOYSA-N
Compound name
methyl 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0759 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08318 173.2
[M+Na]+ 361.06512 183.5
[M-H]- 337.06862 176.0
[M+NH4]+ 356.10972 189.6
[M+K]+ 377.03906 178.4
[M+H-H2O]+ 321.07316 167.5
[M+HCOO]- 383.07410 181.8
[M+CH3COO]- 397.08975 183.9
[M+Na-2H]- 359.05057 173.4
[M]+ 338.07535 180.7
[M]- 338.07645 180.7
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.