CID 135400983

4-benzyl-2-(4-hydroxybutylsulfanyl)-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CC1=C(N=C(NC1=O)SCCCCO)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O2S/c1-12-14(11-13-7-3-2-4-8-13)17-16(18-15(12)20)21-10-6-5-9-19/h2-4,7-8,19H,5-6,9-11H2,1H3,(H,17,18,20)
InChIKey
OYFSMVDFWCGUKI-UHFFFAOYSA-N
Compound name
4-benzyl-2-(4-hydroxybutylsulfanyl)-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.12454 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.7
[M+Na]+ 327.11376 177.7
[M-H]- 303.11726 171.1
[M+NH4]+ 322.15836 181.5
[M+K]+ 343.08770 170.6
[M+H-H2O]+ 287.12180 161.3
[M+HCOO]- 349.12274 183.3
[M+CH3COO]- 363.13839 198.8
[M+Na-2H]- 325.09921 170.8
[M]+ 304.12399 172.2
[M]- 304.12509 172.2
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.