CID 83639

13663-23-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

C1CCCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H16N2O2/c15-14(16)12-7-5-11(6-8-12)13-9-3-1-2-4-10-13/h5-8H,1-4,9-10H2

InChIKey

WXAAQKMTSQDMII-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 220.12119 Da
Monoisotopic Mass: 3.6
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]+	221.12847	149.0
[M+Na]+	243.11041	151.5
[M-H]-	219.11391	154.5
[M+NH4]+	238.15501	163.6
[M+K]+	259.08435	149.9
[M+H-H2O]+	203.11845	145.8
[M+HCOO]-	265.11939	168.8
[M+CH3COO]-	279.13504	184.1
[M+Na-2H]-	241.09586	154.8
[M]+	220.12064	140.1
[M]-	220.12174	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe