CID 470508

Chembl125305

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃O

SMILES

C1=CC=C2C(=C1)C=CC=C2COC3=NC(=CC(=N3)Cl)N

InChI

InChI=1S/C15H12ClN3O/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

ZZZZVQYIUQRCGN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 285.0669 Da
Monoisotopic Mass: 3.9
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]+	286.07418	162.9
[M+Na]+	308.05612	173.1
[M-H]-	284.05962	167.4
[M+NH4]+	303.10072	177.3
[M+K]+	324.03006	166.3
[M+H-H2O]+	268.06416	153.8
[M+HCOO]-	330.06510	179.9
[M+CH3COO]-	344.08075	174.4
[M+Na-2H]-	306.04157	170.5
[M]+	285.06635	165.1
[M]-	285.06745	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe