CID 101375

5913-06-4

Structural Information

Molecular Formula

C₁₄H₈N₂O₆

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H

InChIKey

SGKVXDKTNJHBCA-UHFFFAOYSA-N

Compound name

1,2-bis(3-nitrophenyl)ethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 300.03824 Da
Monoisotopic Mass: 3.0
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]+	301.045516	164.9
[M+Na]+	323.027458	169.2
[M-H]-	299.030964	171.4
[M+NH4]+	318.072063	176.7
[M+K]+	339.001398	159.0
[M+H-H2O]+	283.035500	165.6
[M+HCOO]-	345.036441	188.9
[M+CH3COO]-	359.052091	191.5
[M+Na-2H]-	321.012906	171.3
[M]+	300.03769142	161.9
[M]-	300.03878858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe