CID 77730

4-isopropyl-2,6-dinitrophenol

Structural Information

Molecular Formula

C₉H₁₀N₂O₅

SMILES

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

InChI

InChI=1S/C9H10N2O5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3

InChIKey

FVMCLNZPDUOPJC-UHFFFAOYSA-N

Compound name

2,6-dinitro-4-propan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 13
Patents: 226.05898 Da
Monoisotopic Mass: 2.9
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]+	227.06626	152.0
[M+Na]+	249.04820	158.5
[M+NH4]+	244.09280	160.8
[M+K]+	265.02214	167.9
[M-H]-	225.05170	147.5
[M+Na-2H]-	247.03365	153.0
[M]+	226.05843	153.7
[M]-	226.05953	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe