CID 3690900

577983-11-0

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CC(C)OC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C
InChI
InChI=1S/C16H20N2O3S2/c1-9(2)21-12(19)8-22-16-17-14-13(15(20)18(16)3)10-6-4-5-7-11(10)23-14/h9H,4-8H2,1-3H3
InChIKey
ODJSXSSYISCKLF-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(3-methyl-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

352.09152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 177.4
[M+Na]+ 375.08074 186.8
[M-H]- 351.08424 180.0
[M+NH4]+ 370.12534 193.0
[M+K]+ 391.05468 182.0
[M+H-H2O]+ 335.08878 171.7
[M+HCOO]- 397.08972 184.5
[M+CH3COO]- 411.10537 211.3
[M+Na-2H]- 373.06619 176.3
[M]+ 352.09097 184.7
[M]- 352.09207 184.7
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.