CID 27557

1h,2h,3h,4h,5h,6h-azepino[4,5-b]indole

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

C1CNCCC2=C1C3=CC=CC=C3N2

InChI

InChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2

InChIKey

NGUNYFTXLWTSNC-UHFFFAOYSA-N

Compound name

1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 274
Patents: 186.11569 Da
Monoisotopic Mass: 1.9
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]+	187.12297	138.8
[M+Na]+	209.10491	146.0
[M-H]-	185.10841	140.4
[M+NH4]+	204.14951	157.4
[M+K]+	225.07885	143.4
[M+H-H2O]+	169.11295	132.5
[M+HCOO]-	231.11389	155.6
[M+CH3COO]-	245.12954	150.2
[M+Na-2H]-	207.09036	145.8
[M]+	186.11514	131.8
[M]-	186.11624	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe