CID 135402792

Mc 605

Structural Information

Molecular Formula

C₁₅H₁₈N₂OS

SMILES

CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2

InChI

InChI=1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)

InChIKey

DSZOLDGBBSSPTE-UHFFFAOYSA-N

Compound name

4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 274.11398 Da
Monoisotopic Mass: 3.5
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]+	275.12126	161.8
[M+Na]+	297.10320	169.8
[M-H]-	273.10670	164.6
[M+NH4]+	292.14780	175.3
[M+K]+	313.07714	163.7
[M+H-H2O]+	257.11124	153.5
[M+HCOO]-	319.11218	176.1
[M+CH3COO]-	333.12783	195.9
[M+Na-2H]-	295.08865	163.4
[M]+	274.11343	163.5
[M]-	274.11453	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe