CID 509566

Chembl567020

Structural Information

Molecular Formula

C₂₂H₂₈N₄O

SMILES

CCCCCCOC1=CC=C(C=C1)CCNC2=NC=NC3=C2C=C(C=C3)N

InChI

InChI=1S/C22H28N4O/c1-2-3-4-5-14-27-19-9-6-17(7-10-19)12-13-24-22-20-15-18(23)8-11-21(20)25-16-26-22/h6-11,15-16H,2-5,12-14,23H2,1H3,(H,24,25,26)

InChIKey

BGNOLNWEDJWWJL-UHFFFAOYSA-N

Compound name

4-N-[2-(4-hexoxyphenyl)ethyl]quinazoline-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 364.22632 Da
Monoisotopic Mass: 5.4
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]+	365.23360	190.4
[M+Na]+	387.21554	195.7
[M-H]-	363.21904	193.8
[M+NH4]+	382.26014	200.2
[M+K]+	403.18948	189.0
[M+H-H2O]+	347.22358	179.1
[M+HCOO]-	409.22452	210.6
[M+CH3COO]-	423.24017	223.6
[M+Na-2H]-	385.20099	195.5
[M]+	364.22577	192.0
[M]-	364.22687	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe