CID 135529705

Chembl125664

Structural Information

Molecular Formula

C₁₅H₁₃N₃OS

SMILES

C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=O)N3)N

InChI

InChI=1S/C15H13N3OS/c16-13-8-14(19)18-15(17-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H3,16,17,18,19)

InChIKey

NNEYLRCRBRXTEG-UHFFFAOYSA-N

Compound name

4-amino-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 283.07794 Da
Monoisotopic Mass: 2.5
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]+	284.085216	161.2
[M+Na]+	306.067158	171.1
[M-H]-	282.070664	164.8
[M+NH4]+	301.111763	175.0
[M+K]+	322.041098	163.4
[M+H-H2O]+	266.075200	153.0
[M+HCOO]-	328.076141	176.8
[M+CH3COO]-	342.091791	172.1
[M+Na-2H]-	304.052606	166.5
[M]+	283.07739142	161.2
[M]-	283.07848858	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe