CID 135511223

4(3h)-pyrimidinone, 6-(benzo[b]thien-3-ylmethyl)-2-(cyclohexylthio)-

Structural Information

Molecular Formula
C19H20N2OS2
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CSC4=CC=CC=C43
InChI
InChI=1S/C19H20N2OS2/c22-18-11-14(10-13-12-23-17-9-5-4-8-16(13)17)20-19(21-18)24-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,20,21,22)
InChIKey
IDIIXXGNFWOLRN-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1017 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10898 178.0
[M+Na]+ 379.09092 187.2
[M-H]- 355.09442 184.4
[M+NH4]+ 374.13552 191.4
[M+K]+ 395.06486 178.7
[M+H-H2O]+ 339.09896 170.7
[M+HCOO]- 401.09990 186.6
[M+CH3COO]- 415.11555 187.6
[M+Na-2H]- 377.07637 177.8
[M]+ 356.10115 178.0
[M]- 356.10225 178.0
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.