CID 135511221

4-(benzothiophen-3-ylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C17H18N2OS2
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CSC3=CC=CC=C32
InChI
InChI=1S/C17H18N2OS2/c1-3-11(2)22-17-18-13(9-16(20)19-17)8-12-10-21-15-7-5-4-6-14(12)15/h4-7,9-11H,3,8H2,1-2H3,(H,18,19,20)
InChIKey
JETNBRZXPWQUMO-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.08606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09334 172.4
[M+Na]+ 353.07528 183.4
[M-H]- 329.07878 176.8
[M+NH4]+ 348.11988 187.4
[M+K]+ 369.04922 175.6
[M+H-H2O]+ 313.08332 165.8
[M+HCOO]- 375.08426 183.0
[M+CH3COO]- 389.09991 183.3
[M+Na-2H]- 351.06073 172.2
[M]+ 330.08551 177.6
[M]- 330.08661 177.6
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.