CID 470475

Chembl126635

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃S

SMILES

C1=CC=C2C(=C1)C=CC=C2CSC3=NC(=CC(=N3)Cl)N

InChI

InChI=1S/C15H12ClN3S/c16-13-8-14(17)19-15(18-13)20-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H2,17,18,19)

InChIKey

LAVQIPXXNQAWAT-UHFFFAOYSA-N

Compound name

6-chloro-2-(naphthalen-1-ylmethylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 301.04404 Da
Monoisotopic Mass: 4.4
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]+	302.05132	163.8
[M+Na]+	324.03326	174.6
[M-H]-	300.03676	168.5
[M+NH4]+	319.07786	178.5
[M+K]+	340.00720	166.5
[M+H-H2O]+	284.04130	155.8
[M+HCOO]-	346.04224	175.8
[M+CH3COO]-	360.05789	175.1
[M+Na-2H]-	322.01871	168.9
[M]+	301.04349	166.9
[M]-	301.04459	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe