CID 135511187

5-ethyl-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CCC1=C(N=C(NC1=O)SC(C)CC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H24N2OS/c1-4-14(3)25-21-22-19(17(5-2)20(24)23-21)13-16-11-8-10-15-9-6-7-12-18(15)16/h6-12,14H,4-5,13H2,1-3H3,(H,22,23,24)
InChIKey
DBMXAZQTZFEINQ-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.16095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 184.1
[M+Na]+ 375.15017 192.4
[M-H]- 351.15367 187.6
[M+NH4]+ 370.19477 195.7
[M+K]+ 391.12411 184.6
[M+H-H2O]+ 335.15821 175.0
[M+HCOO]- 397.15915 196.1
[M+CH3COO]- 411.17480 193.3
[M+Na-2H]- 373.13562 184.7
[M]+ 352.16040 187.4
[M]- 352.16150 187.4
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.