CID 135485971

2-(sec-butylthio)-6-propylpyrimidin-4(3h)-one

Structural Information

Molecular Formula
C11H18N2OS
SMILES
CCCC1=CC(=O)NC(=N1)SC(C)CC
InChI
InChI=1S/C11H18N2OS/c1-4-6-9-7-10(14)13-11(12-9)15-8(3)5-2/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKey
XMLDVRKNVLQRFF-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.11398 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12126 149.9
[M+Na]+ 249.10320 158.2
[M-H]- 225.10670 149.7
[M+NH4]+ 244.14780 165.9
[M+K]+ 265.07714 153.8
[M+H-H2O]+ 209.11124 143.0
[M+HCOO]- 271.11218 163.9
[M+CH3COO]- 285.12783 188.2
[M+Na-2H]- 247.08865 150.7
[M]+ 226.11343 152.7
[M]- 226.11453 152.7
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.