CID 1892205

618879-68-8

Structural Information

Molecular Formula
C20H20N4OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=NC4=CC=CC=C4N3)SC5=C2CCCC5
InChI
InChI=1S/C20H20N4OS2/c1-2-24-19(25)17-12-7-3-6-10-15(12)27-18(17)23-20(24)26-11-16-21-13-8-4-5-9-14(13)22-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)
InChIKey
DILURCXKNHRZNY-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylmethylsulfanyl)-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

396.10785 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11513 188.1
[M+Na]+ 419.09707 202.0
[M-H]- 395.10057 192.6
[M+NH4]+ 414.14167 202.2
[M+K]+ 435.07101 193.4
[M+H-H2O]+ 379.10511 182.4
[M+HCOO]- 441.10605 196.1
[M+CH3COO]- 455.12170 198.2
[M+Na-2H]- 417.08252 188.2
[M]+ 396.10730 194.8
[M]- 396.10840 194.8
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.