CID 10613

2,4-dinitroresorcinol

Structural Information

Molecular Formula

C₆H₄N₂O₆

SMILES

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

InChI

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

InChIKey

LQCKFXAPVKCRRU-UHFFFAOYSA-N

Compound name

2,4-dinitrobenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 387
Patents: 200.00694 Da
Monoisotopic Mass: 2.1
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]+	201.014216	134.8
[M+Na]+	222.996158	142.1
[M-H]-	198.999664	136.8
[M+NH4]+	218.040763	150.6
[M+K]+	238.970098	132.6
[M+H-H2O]+	183.004200	138.4
[M+HCOO]-	245.005141	159.1
[M+CH3COO]-	259.020791	168.2
[M+Na-2H]-	220.981606	143.8
[M]+	200.00639142	131.2
[M]-	200.00748858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe