CID 27549

Azepino(4,5-b)indole, 6-ethyl-1,2,3,4,5,6-hexahydro-, monohydrochloride

Structural Information

Molecular Formula

C₁₄H₁₈N₂

SMILES

CCN1C2=C(CCNCC2)C3=CC=CC=C31

InChI

InChI=1S/C14H18N2/c1-2-16-13-6-4-3-5-11(13)12-7-9-15-10-8-14(12)16/h3-6,15H,2,7-10H2,1H3

InChIKey

OBSWKZOJIVJJES-UHFFFAOYSA-N

Compound name

6-ethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.147 Da
Monoisotopic Mass: 2.2
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]+	215.154276	147.5
[M+Na]+	237.136218	155.1
[M-H]-	213.139724	150.4
[M+NH4]+	232.180823	166.0
[M+K]+	253.110158	152.9
[M+H-H2O]+	197.144260	140.8
[M+HCOO]-	259.145201	165.0
[M+CH3COO]-	273.160851	159.0
[M+Na-2H]-	235.121666	153.1
[M]+	214.14645142	143.2
[M]-	214.14754858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.