CID 135511222

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

Structural Information

Molecular Formula
C18H18N2OS2
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=CSC4=CC=CC=C43
InChI
InChI=1S/C18H18N2OS2/c21-17-10-13(19-18(20-17)23-14-5-1-2-6-14)9-12-11-22-16-8-4-3-7-15(12)16/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,19,20,21)
InChIKey
DXNAFMIBGRXMHD-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.08606 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09334 176.2
[M+Na]+ 365.07528 187.3
[M-H]- 341.07878 184.0
[M+NH4]+ 360.11988 192.6
[M+K]+ 381.04922 179.8
[M+H-H2O]+ 325.08332 170.4
[M+HCOO]- 387.08426 187.8
[M+CH3COO]- 401.09991 187.4
[M+Na-2H]- 363.06073 174.2
[M]+ 342.08551 178.8
[M]- 342.08661 178.8
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.