CID 457780

Chembl22477

Structural Information

Molecular Formula

C₁₇H₁₄N₄O₂

SMILES

C1=CC=C2C=C(C=CC2=C1)OCC3=COC4=NC(=NC(=C34)N)N

InChI

InChI=1S/C17H14N4O2/c18-15-14-12(9-23-16(14)21-17(19)20-15)8-22-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9H,8H2,(H4,18,19,20,21)

InChIKey

YDFHNAXSZILGRP-UHFFFAOYSA-N

Compound name

5-(naphthalen-2-yloxymethyl)furo[2,3-d]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 306.11166 Da
Monoisotopic Mass: 3.0
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]+	307.11894	168.3
[M+Na]+	329.10088	179.2
[M-H]-	305.10438	175.3
[M+NH4]+	324.14548	182.2
[M+K]+	345.07482	174.3
[M+H-H2O]+	289.10892	159.0
[M+HCOO]-	351.10986	190.9
[M+CH3COO]-	365.12551	180.3
[M+Na-2H]-	327.08633	175.8
[M]+	306.11111	171.1
[M]-	306.11221	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe