CID 3870203

3,5-dinitrocatechol

Structural Information

Molecular Formula

C₆H₄N₂O₆

SMILES

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

InChI

InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

InChIKey

VDCDWNDTNSWDFJ-UHFFFAOYSA-N

Compound name

3,5-dinitrobenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 57
References: 682
Patents: 200.00694 Da
Monoisotopic Mass: 0.7
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]+	201.01422	139.0
[M+Na]+	222.99616	151.5
[M+NH4]+	218.04076	145.2
[M+K]+	238.97010	157.1
[M-H]-	198.99966	141.4
[M+Na-2H]-	220.98161	142.9
[M]+	200.00639	141.0
[M]-	200.00749	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe