CID 3067355

11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine, 2-chloro-n,n-diethyl-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₁₉H₂₂ClNO₂

SMILES

CCN(CC)CCC1C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3O1

InChI

InChI=1S/C19H22ClNO2/c1-3-21(4-2)12-11-17-15-13-14(20)9-10-16(15)22-18-7-5-6-8-19(18)23-17/h5-10,13,17H,3-4,11-12H2,1-2H3

InChIKey

XPHBLXUPPYXBKJ-UHFFFAOYSA-N

Compound name

2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.1339 Da
Monoisotopic Mass: 4.8
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]+	332.141176	176.9
[M+Na]+	354.123118	184.4
[M-H]-	330.126624	185.2
[M+NH4]+	349.167723	191.2
[M+K]+	370.097058	185.9
[M+H-H2O]+	314.131160	170.9
[M+HCOO]-	376.132101	191.7
[M+CH3COO]-	390.147751	188.0
[M+Na-2H]-	352.108566	182.9
[M]+	331.13335142	180.9
[M]-	331.13444858	180.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.