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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.168226	184.1
[M+Na]+	375.150168	192.4
[M-H]-	351.153674	187.6
[M+NH4]+	370.194773	195.7
[M+K]+	391.124108	184.6
[M+H-H2O]+	335.158210	175.0
[M+HCOO]-	397.159151	196.1
[M+CH3COO]-	411.174801	193.3
[M+Na-2H]-	373.135616	184.7
[M]+	352.16040142	187.4
[M]-	352.16149858	187.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.