CID 135402797

Bdbm2423

Structural Information

Molecular Formula

C₁₉H₂₀N₂OS

SMILES

CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C19H20N2OS/c1-3-13(2)23-19-20-16(12-18(22)21-19)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)

InChIKey

WICDRDRNBRVPKH-UHFFFAOYSA-N

Compound name

2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 324.12964 Da
Monoisotopic Mass: 4.7
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]+	325.13692	175.2
[M+Na]+	347.11886	183.6
[M-H]-	323.12236	178.6
[M+NH4]+	342.16346	187.7
[M+K]+	363.09280	176.1
[M+H-H2O]+	307.12690	166.3
[M+HCOO]-	369.12784	187.9
[M+CH3COO]-	383.14349	184.9
[M+Na-2H]-	345.10431	177.5
[M]+	324.12909	177.4
[M]-	324.13019	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe