CID 135494243

Chembl32386

Structural Information

Molecular Formula

C₁₄H₁₆N₂OS₂

SMILES

CC1=C(N=C(NC1=O)SCSC)CC2=CC=CC=C2

InChI

InChI=1S/C14H16N2OS2/c1-10-12(8-11-6-4-3-5-7-11)15-14(16-13(10)17)19-9-18-2/h3-7H,8-9H2,1-2H3,(H,15,16,17)

InChIKey

MGXSNAKNRJJSAP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 292.0704 Da
Monoisotopic Mass: 3.3
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]+	293.07768	160.9
[M+Na]+	315.05962	170.7
[M-H]-	291.06312	163.8
[M+NH4]+	310.10422	174.4
[M+K]+	331.03356	162.8
[M+H-H2O]+	275.06766	153.4
[M+HCOO]-	337.06860	171.1
[M+CH3COO]-	351.08425	171.6
[M+Na-2H]-	313.04507	161.4
[M]+	292.06985	163.9
[M]-	292.07095	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe