CID 2737251

199475-39-3

Structural Information

Molecular Formula

C₁₂H₂₅N₃

SMILES

C1CCN(C1)CCCN2CCCNCC2

InChI

InChI=1S/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2

InChIKey

MGOANZSZEXTOLW-UHFFFAOYSA-N

Compound name

1-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 211.20485 Da
Monoisotopic Mass: 0.8
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]+	212.212126	150.9
[M+Na]+	234.194068	151.3
[M-H]-	210.197574	151.1
[M+NH4]+	229.238673	164.5
[M+K]+	250.168008	151.5
[M+H-H2O]+	194.202110	139.9
[M+HCOO]-	256.203051	163.4
[M+CH3COO]-	270.218701	158.9
[M+Na-2H]-	232.179516	151.3
[M]+	211.20430142	139.7
[M]-	211.20539858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe