CID 516676

Chembl426768

Structural Information

Molecular Formula

C₁₅H₁₄N₄O

SMILES

C1=CC=C2C(=C1)C=CC=C2COC3=CN=C(N=C3N)N

InChI

InChI=1S/C15H14N4O/c16-14-13(8-18-15(17)19-14)20-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2,(H4,16,17,18,19)

InChIKey

LAPNSEFMQHJTRR-UHFFFAOYSA-N

Compound name

5-(naphthalen-1-ylmethoxy)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 266.11676 Da
Monoisotopic Mass: 2.2
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]+	267.12404	160.1
[M+Na]+	289.10598	168.8
[M-H]-	265.10948	164.5
[M+NH4]+	284.15058	173.8
[M+K]+	305.07992	163.2
[M+H-H2O]+	249.11402	150.5
[M+HCOO]-	311.11496	182.2
[M+CH3COO]-	325.13061	171.3
[M+Na-2H]-	287.09143	167.9
[M]+	266.11621	158.6
[M]-	266.11731	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe