CID 3017387

Dinitrooctylphenol

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₅

SMILES

C1=CC=C(C(=C1)CC(CCCCCC[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C14H20N2O5/c17-14-9-5-4-7-12(14)11-13(16(20)21)8-3-1-2-6-10-15(18)19/h4-5,7,9,13,17H,1-3,6,8,10-11H2

InChIKey

IEAIACCKVIARIW-UHFFFAOYSA-N

Compound name

2-(2,8-dinitrooctyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 296.1372 Da
Monoisotopic Mass: 3.4
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]+	297.144476	171.9
[M+Na]+	319.126418	174.5
[M-H]-	295.129924	173.2
[M+NH4]+	314.171023	184.1
[M+K]+	335.100358	163.9
[M+H-H2O]+	279.134460	173.6
[M+HCOO]-	341.135401	193.9
[M+CH3COO]-	355.151051	191.2
[M+Na-2H]-	317.111866	176.8
[M]+	296.13665142	170.1
[M]-	296.13774858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe