CID 12236529

59039-62-2

Structural Information

Molecular Formula

C₉H₂₀N₂

SMILES

CC(C)CN1CCCNCC1

InChI

InChI=1S/C9H20N2/c1-9(2)8-11-6-3-4-10-5-7-11/h9-10H,3-8H2,1-2H3

InChIKey

JYVUQGFHFSVKFX-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 156.16264 Da
Monoisotopic Mass: 0.9
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]+	157.169916	133.1
[M+Na]+	179.151858	135.2
[M-H]-	155.155364	132.6
[M+NH4]+	174.196463	149.1
[M+K]+	195.125798	137.7
[M+H-H2O]+	139.159900	125.5
[M+HCOO]-	201.160841	147.7
[M+CH3COO]-	215.176491	178.2
[M+Na-2H]-	177.137306	136.6
[M]+	156.16209142	124.4
[M]-	156.16318858	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe