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]+ 315.152576 173.9
[M+Na]+ 337.134518 181.7
[M-H]- 313.138024 176.5
[M+NH4]+ 332.179123 185.9
[M+K]+ 353.108458 174.3
[M+H-H2O]+ 297.142560 165.2
[M+HCOO]- 359.143501 187.2
[M+CH3COO]- 373.159151 205.1
[M+Na-2H]- 335.119966 173.3
[M]+ 314.14475142 176.3
[M]- 314.14584858 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.