CID 81184

1,8-diazabicyclo[5.4.0]undec-7-ene

Structural Information

Molecular Formula

C₉H₁₆N₂

SMILES

C1CCC2=NCCCN2CC1

InChI

InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2

InChIKey

GQHTUMJGOHRCHB-UHFFFAOYSA-N

Compound name

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 180
References: 92211
Patents: 152.13135 Da
Monoisotopic Mass: 1.4
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]+	153.13863	129.9
[M+Na]+	175.12057	133.4
[M-H]-	151.12407	131.5
[M+NH4]+	170.16517	147.7
[M+K]+	191.09451	134.9
[M+H-H2O]+	135.12861	122.4
[M+HCOO]-	197.12955	145.5
[M+CH3COO]-	211.14520	140.9
[M+Na-2H]-	173.10602	136.9
[M]+	152.13080	121.1
[M]-	152.13190	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe