CID 862719

N-methyl-2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamide

Structural Information

Molecular Formula
C13H15N3OS2
SMILES
CNC(=O)CSC1=NC=NC2=C1C3=C(S2)CCCC3
InChI
InChI=1S/C13H15N3OS2/c1-14-10(17)6-18-12-11-8-4-2-3-5-9(8)19-13(11)16-7-15-12/h7H,2-6H2,1H3,(H,14,17)
InChIKey
GMABQBCRRSPESZ-UHFFFAOYSA-N
Compound name
N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

293.06564 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07292 159.5
[M+Na]+ 316.05486 168.8
[M-H]- 292.05836 162.0
[M+NH4]+ 311.09946 177.2
[M+K]+ 332.02880 163.4
[M+H-H2O]+ 276.06290 153.6
[M+HCOO]- 338.06384 169.4
[M+CH3COO]- 352.07949 170.5
[M+Na-2H]- 314.04031 162.6
[M]+ 293.06509 162.9
[M]- 293.06619 162.9
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.