CID 210958

Rmi 61020

Structural Information

Molecular Formula

C₂₁H₂₄N₂O

SMILES

CCCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42

InChI

InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3

InChIKey

QSBFTIJDVNXIKD-UHFFFAOYSA-N

Compound name

1-benzo[b][1]benzoxepin-5-yl-4-propylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.18887 Da
Monoisotopic Mass: 4.5
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]+	321.19615	177.7
[M+Na]+	343.17809	183.2
[M-H]-	319.18159	184.0
[M+NH4]+	338.22269	189.1
[M+K]+	359.15203	181.8
[M+H-H2O]+	303.18613	168.2
[M+HCOO]-	365.18707	191.2
[M+CH3COO]-	379.20272	186.7
[M+Na-2H]-	341.16354	182.7
[M]+	320.18832	173.4
[M]-	320.18942	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe