CID 386459

24919-43-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

C1CC2CNC3=CC=CC=C3CN2C1

InChI

InChI=1S/C12H16N2/c1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-2,4,6,11,13H,3,5,7-9H2

InChIKey

QZLFCLRNSOXWFA-UHFFFAOYSA-N

Compound name

6,6a,7,8,9,11-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 188.13135 Da
Monoisotopic Mass: 2.1
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]+	189.138626	140.4
[M+Na]+	211.120568	145.9
[M-H]-	187.124074	142.5
[M+NH4]+	206.165173	159.3
[M+K]+	227.094508	144.2
[M+H-H2O]+	171.128610	133.5
[M+HCOO]-	233.129551	155.8
[M+CH3COO]-	247.145201	151.3
[M+Na-2H]-	209.106016	145.8
[M]+	188.13080142	132.3
[M]-	188.13189858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe