CID 135511185

4-benzyl-5-propyl-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H24N2OS
SMILES
CCCC1=C(N=C(NC1=O)SC(C)CC)CC2=CC=CC=C2
InChI
InChI=1S/C18H24N2OS/c1-4-9-15-16(12-14-10-7-6-8-11-14)19-18(20-17(15)21)22-13(3)5-2/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,19,20,21)
InChIKey
FRJNTKMHUARSCC-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16095 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 174.7
[M+Na]+ 339.15017 182.2
[M-H]- 315.15367 177.3
[M+NH4]+ 334.19477 186.8
[M+K]+ 355.12411 175.5
[M+H-H2O]+ 299.15821 166.0
[M+HCOO]- 361.15915 187.9
[M+CH3COO]- 375.17480 205.9
[M+Na-2H]- 337.13562 174.1
[M]+ 316.16040 177.8
[M]- 316.16150 177.8
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.