CID 18911

3431-07-0

Structural Information

Molecular Formula

C₈H₁₆N₂

SMILES

CN1C2CCCC1CNC2

InChI

InChI=1S/C8H16N2/c1-10-7-3-2-4-8(10)6-9-5-7/h7-9H,2-6H2,1H3

InChIKey

NHNRLASXGHTJKZ-UHFFFAOYSA-N

Compound name

9-methyl-3,9-diazabicyclo[3.3.1]nonane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 100
Patents: 140.13135 Da
Monoisotopic Mass: 0.6
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]+	141.13863	132.3
[M+Na]+	163.12057	137.3
[M-H]-	139.12407	130.0
[M+NH4]+	158.16517	152.1
[M+K]+	179.09451	134.8
[M+H-H2O]+	123.12861	125.6
[M+HCOO]-	185.12955	145.4
[M+CH3COO]-	199.14520	143.1
[M+Na-2H]-	161.10602	138.9
[M]+	140.13080	124.9
[M]-	140.13190	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe