CID 135511195

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

Structural Information

Molecular Formula
C15H17BrN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)Br)CC2=CC=CC=C2
InChI
InChI=1S/C15H17BrN2OS/c1-3-10(2)20-15-17-12(13(16)14(19)18-15)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKey
LCWOMJMPEYRVSP-UHFFFAOYSA-N
Compound name
4-benzyl-5-bromo-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0245 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03178 161.7
[M+Na]+ 375.01372 173.6
[M-H]- 351.01722 167.5
[M+NH4]+ 370.05832 176.6
[M+K]+ 390.98766 159.4
[M+H-H2O]+ 335.02176 160.5
[M+HCOO]- 397.02270 174.3
[M+CH3COO]- 411.03835 205.8
[M+Na-2H]- 372.99917 164.9
[M]+ 352.02395 182.6
[M]- 352.02505 182.6
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.