CID 94018

Dihydroazapetine

Structural Information

Molecular Formula

C₁₇H₁₉N

SMILES

CCCN1CC2=CC=CC=C2C3=CC=CC=C3C1

InChI

InChI=1S/C17H19N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h3-10H,2,11-13H2,1H3

InChIKey

ICTNMQZODOQNGI-UHFFFAOYSA-N

Compound name

6-propyl-5,7-dihydrobenzo[d][2]benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 237.15175 Da
Monoisotopic Mass: 3.9
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]+	238.159026	153.2
[M+Na]+	260.140968	159.9
[M-H]-	236.144474	158.1
[M+NH4]+	255.185573	170.9
[M+K]+	276.114908	158.4
[M+H-H2O]+	220.149010	147.2
[M+HCOO]-	282.149951	171.7
[M+CH3COO]-	296.165601	164.7
[M+Na-2H]-	258.126416	160.6
[M]+	237.15120142	150.3
[M]-	237.15229858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.