CID 135422937

Chembl36031

Structural Information

Molecular Formula

C₁₅H₁₈N₂OS₂

SMILES

CCC1=C(N=C(NC1=O)SCSC)CC2=CC=CC=C2

InChI

InChI=1S/C15H18N2OS2/c1-3-12-13(9-11-7-5-4-6-8-11)16-15(17-14(12)18)20-10-19-2/h4-8H,3,9-10H2,1-2H3,(H,16,17,18)

InChIKey

ZBJRMWHGLCGQSW-UHFFFAOYSA-N

Compound name

4-benzyl-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 306.08606 Da
Monoisotopic Mass: 3.7
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]+	307.09334	165.0
[M+Na]+	329.07528	174.3
[M-H]-	305.07878	167.6
[M+NH4]+	324.11988	177.9
[M+K]+	345.04922	166.1
[M+H-H2O]+	289.08332	157.2
[M+HCOO]-	351.08426	174.8
[M+CH3COO]-	365.09991	200.6
[M+Na-2H]-	327.06073	165.1
[M]+	306.08551	168.3
[M]-	306.08661	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe