CID 56843364

27097-69-4

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂

SMILES

CCOC(=O)N(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31

InChI

InChI=1S/C21H26N2O2/c1-3-25-21(24)22(2)15-8-16-23-19-11-6-4-9-17(19)13-14-18-10-5-7-12-20(18)23/h4-7,9-12H,3,8,13-16H2,1-2H3

InChIKey

LHIUCHNQBHLYMH-UHFFFAOYSA-N

Compound name

ethyl N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 338.19943 Da
Monoisotopic Mass: 5.6
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]+	339.206706	180.3
[M+Na]+	361.188648	184.5
[M-H]-	337.192154	185.9
[M+NH4]+	356.233253	194.2
[M+K]+	377.162588	185.3
[M+H-H2O]+	321.196690	172.7
[M+HCOO]-	383.197631	198.5
[M+CH3COO]-	397.213281	218.2
[M+Na-2H]-	359.174096	184.4
[M]+	338.19888142	180.5
[M]-	338.19997858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe