CID 23046587

Isooctyldinitrophenol

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₅

SMILES

CC(C)CCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]

InChI

InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)14(17)13(9-11)16(20)21/h8-10,17H,3-7H2,1-2H3

InChIKey

JKFMWCBNRBUHPM-UHFFFAOYSA-N

Compound name

4-(6-methylheptyl)-2,6-dinitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 296.1372 Da
Monoisotopic Mass: 5.5
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]+	297.14448	170.8
[M+Na]+	319.12642	175.1
[M-H]-	295.12992	172.7
[M+NH4]+	314.17102	187.5
[M+K]+	335.10036	164.6
[M+H-H2O]+	279.13446	173.0
[M+HCOO]-	341.13540	201.6
[M+CH3COO]-	355.15105	193.3
[M+Na-2H]-	317.11187	174.6
[M]+	296.13665	169.7
[M]-	296.13775	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe