CID 111720

1h-azepine, 1-(2,5-diethoxy-4-nitrophenyl)hexahydro-

Structural Information

Molecular Formula

C₁₆H₂₄N₂O₄

SMILES

CCOC1=CC(=C(C=C1N2CCCCCC2)OCC)[N+](=O)[O-]

InChI

InChI=1S/C16H24N2O4/c1-3-21-15-12-14(18(19)20)16(22-4-2)11-13(15)17-9-7-5-6-8-10-17/h11-12H,3-10H2,1-2H3

InChIKey

ZHCOSGIWOWHIHV-UHFFFAOYSA-N

Compound name

1-(2,5-diethoxy-4-nitrophenyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 308.1736 Da
Monoisotopic Mass: 3.8
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]+	309.180876	172.7
[M+Na]+	331.162818	174.8
[M-H]-	307.166324	178.1
[M+NH4]+	326.207423	184.2
[M+K]+	347.136758	173.9
[M+H-H2O]+	291.170860	168.5
[M+HCOO]-	353.171801	191.5
[M+CH3COO]-	367.187451	201.4
[M+Na-2H]-	329.148266	175.5
[M]+	308.17305142	168.3
[M]-	308.17414858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe