CID 135511184

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

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CC=C)CC2=CC=CC=C2
InChI
InChI=1S/C18H22N2OS/c1-4-9-15-16(12-14-10-7-6-8-11-14)19-18(20-17(15)21)22-13(3)5-2/h4,6-8,10-11,13H,1,5,9,12H2,2-3H3,(H,19,20,21)
InChIKey
KCZRDTHKMUGMQU-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 173.9
[M+Na]+ 337.13452 181.7
[M-H]- 313.13802 176.5
[M+NH4]+ 332.17912 185.9
[M+K]+ 353.10846 174.3
[M+H-H2O]+ 297.14256 165.2
[M+HCOO]- 359.14350 187.2
[M+CH3COO]- 373.15915 205.1
[M+Na-2H]- 335.11997 173.3
[M]+ 314.14475 176.2
[M]- 314.14585 176.3
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.