CID 135511186

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

Structural Information

Molecular Formula
C19H26N2OS
SMILES
CCCCC1=C(N=C(NC1=O)SC(C)CC)CC2=CC=CC=C2
InChI
InChI=1S/C19H26N2OS/c1-4-6-12-16-17(13-15-10-8-7-9-11-15)20-19(21-18(16)22)23-14(3)5-2/h7-11,14H,4-6,12-13H2,1-3H3,(H,20,21,22)
InChIKey
MKIDEJIGTIRORO-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-butyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.17657 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18385 179.0
[M+Na]+ 353.16579 186.0
[M-H]- 329.16929 181.4
[M+NH4]+ 348.21039 190.5
[M+K]+ 369.13973 179.1
[M+H-H2O]+ 313.17383 170.1
[M+HCOO]- 375.17477 191.9
[M+CH3COO]- 389.19042 208.9
[M+Na-2H]- 351.15124 177.9
[M]+ 330.17602 182.4
[M]- 330.17712 182.4
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.