CID 3129010

337349-93-6

Structural Information

Molecular Formula
C19H20N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC=C3)SC4=C2CCCC4
InChI
InChI=1S/C19H20N2OS2/c1-2-21-18(22)16-14-10-6-7-11-15(14)24-17(16)20-19(21)23-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKey
PJOXNMQLOGDDBY-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1017 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10898 178.9
[M+Na]+ 379.09092 190.0
[M-H]- 355.09442 184.8
[M+NH4]+ 374.13552 194.6
[M+K]+ 395.06486 182.4
[M+H-H2O]+ 339.09896 172.0
[M+HCOO]- 401.09990 188.6
[M+CH3COO]- 415.11555 189.5
[M+Na-2H]- 377.07637 179.9
[M]+ 356.10115 183.8
[M]- 356.10225 183.8
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.