CID 470511

Chembl338556

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃

SMILES

C1=CC=C2C=C(C=CC2=C1)CCC3=NC(=CC(=N3)Cl)N

InChI

InChI=1S/C16H14ClN3/c17-14-10-15(18)20-16(19-14)8-6-11-5-7-12-3-1-2-4-13(12)9-11/h1-5,7,9-10H,6,8H2,(H2,18,19,20)

InChIKey

ACWRWZGWPHPTKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 283.08762 Da
Monoisotopic Mass: 4.3
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]+	284.094896	164.6
[M+Na]+	306.076838	174.5
[M-H]-	282.080344	168.9
[M+NH4]+	301.121443	179.2
[M+K]+	322.050778	166.8
[M+H-H2O]+	266.084880	155.5
[M+HCOO]-	328.085821	181.1
[M+CH3COO]-	342.101471	175.8
[M+Na-2H]-	304.062286	171.5
[M]+	283.08707142	165.7
[M]-	283.08816858	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.