CID 3746279

2-nitromethylene-azepane

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

C1CCC(=C[N+](=O)[O-])NCC1

InChI

InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h6,8H,1-5H2

InChIKey

VVTVZDUKYJWIDH-UHFFFAOYSA-N

Compound name

2-(nitromethylidene)azepane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 156.08987 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]+	157.097146	131.3
[M+Na]+	179.079088	133.7
[M-H]-	155.082594	132.6
[M+NH4]+	174.123693	147.8
[M+K]+	195.053028	132.6
[M+H-H2O]+	139.087130	129.4
[M+HCOO]-	201.088071	150.1
[M+CH3COO]-	215.103721	168.5
[M+Na-2H]-	177.064536	137.5
[M]+	156.08932142	120.3
[M]-	156.09041858	120.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.