CID 63893

4(3h)-quinazolinone, 3-(((4-methoxyphenyl)amino)methyl)-, dihydrochloride

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

COC1=CC=C(C=C1)NCN2C=NC3=CC=CC=C3C2=O

InChI

InChI=1S/C16H15N3O2/c1-21-13-8-6-12(7-9-13)17-10-19-11-18-15-5-3-2-4-14(15)16(19)20/h2-9,11,17H,10H2,1H3

InChIKey

SHCQEKDODUFHDS-UHFFFAOYSA-N

Compound name

3-[(4-methoxyanilino)methyl]quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11642 Da
Monoisotopic Mass: 2.4
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]+	282.123696	163.4
[M+Na]+	304.105638	172.5
[M-H]-	280.109144	168.6
[M+NH4]+	299.150243	177.2
[M+K]+	320.079578	167.4
[M+H-H2O]+	264.113680	153.4
[M+HCOO]-	326.114621	185.7
[M+CH3COO]-	340.130271	175.0
[M+Na-2H]-	302.091086	171.9
[M]+	281.11587142	165.4
[M]-	281.11696858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.