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]+ 291.11618 165.1
[M+Na]+ 313.09812 172.8
[M-H]- 289.10162 166.3
[M+NH4]+ 308.14272 177.2
[M+K]+ 329.07206 165.8
[M+H-H2O]+ 273.10616 156.7
[M+HCOO]- 335.10710 179.1
[M+CH3COO]- 349.12275 194.6
[M+Na-2H]- 311.08357 167.5
[M]+ 290.10835 166.9
[M]- 290.10945 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.