CID 135471539

4-benzyl-2-(4-hydroxybutylsulfanyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
C1=CC=C(C=C1)CC2=CC(=O)NC(=N2)SCCCCO
InChI
InChI=1S/C15H18N2O2S/c18-8-4-5-9-20-15-16-13(11-14(19)17-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2,(H,16,17,19)
InChIKey
DAXNMUVSSUORGC-UHFFFAOYSA-N
Compound name
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1089 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.116176 165.1
[M+Na]+ 313.098118 172.8
[M-H]- 289.101624 166.3
[M+NH4]+ 308.142723 177.2
[M+K]+ 329.072058 165.8
[M+H-H2O]+ 273.106160 156.7
[M+HCOO]- 335.107101 179.1
[M+CH3COO]- 349.122751 194.6
[M+Na-2H]- 311.083566 167.5
[M]+ 290.10835142 166.9
[M]- 290.10944858 166.9
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.