CID 9926999

Ly 456236 hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)OC

InChI

InChI=1S/C16H15N3O2/c1-20-12-5-3-11(4-6-12)19-16-14-9-13(21-2)7-8-15(14)17-10-18-16/h3-10H,1-2H3,(H,17,18,19)

InChIKey

XPJOMFBGKIABQW-UHFFFAOYSA-N

Compound name

6-methoxy-N-(4-methoxyphenyl)quinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 157
Patents: 281.11642 Da
Monoisotopic Mass: 3.4
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]+	282.12370	164.0
[M+Na]+	304.10564	172.8
[M-H]-	280.10914	169.2
[M+NH4]+	299.15024	177.8
[M+K]+	320.07958	168.3
[M+H-H2O]+	264.11368	153.9
[M+HCOO]-	326.11462	186.1
[M+CH3COO]-	340.13027	175.6
[M+Na-2H]-	302.09109	172.6
[M]+	281.11587	166.6
[M]-	281.11697	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe