CID 470512

Chembl338913

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃OS

SMILES

C1=CC=C2C=C(C=CC2=C1)CS(=O)C3=NC(=CC(=N3)Cl)N

InChI

InChI=1S/C15H12ClN3OS/c16-13-8-14(17)19-15(18-13)21(20)9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H2,17,18,19)

InChIKey

XVEKUXWUWKCKCI-UHFFFAOYSA-N

Compound name

6-chloro-2-(naphthalen-2-ylmethylsulfinyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 317.03897 Da
Monoisotopic Mass: 3.1
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]+	318.04625	166.8
[M+Na]+	340.02819	177.3
[M-H]-	316.03169	171.7
[M+NH4]+	335.07279	180.6
[M+K]+	356.00213	169.8
[M+H-H2O]+	300.03623	159.0
[M+HCOO]-	362.03717	178.2
[M+CH3COO]-	376.05282	177.9
[M+Na-2H]-	338.01364	171.0
[M]+	317.03842	170.1
[M]-	317.03952	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe