CID 27821

Diallylnitrosamine

Structural Information

Molecular Formula

C₆H₁₀N₂O

SMILES

C=CCN(CC=C)N=O

InChI

InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2

InChIKey

GRYFJBRXMFVEIL-UHFFFAOYSA-N

Compound name

N,N-bis(prop-2-enyl)nitrous amide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 22
Patents: 126.079315 Da
Monoisotopic Mass: 1.5
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]+	127.08659	124.7
[M+Na]+	149.06853	131.6
[M-H]-	125.07204	127.8
[M+NH4]+	144.11314	147.5
[M+K]+	165.04247	132.3
[M+H-H2O]+	109.07658	119.0
[M+HCOO]-	171.07752	153.3
[M+CH3COO]-	185.09317	182.2
[M+Na-2H]-	147.05398	132.0
[M]+	126.07877	126.9
[M]-	126.07986	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe