CID 4669250

5-nitroisatin

Structural Information

Molecular Formula

C₈H₄N₂O₄

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=O)N2

InChI

InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)

InChIKey

UNMYHYODJHKLOC-UHFFFAOYSA-N

Compound name

5-nitro-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 22
References: 830
Patents: 192.0171 Da
Monoisotopic Mass: 0.5
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]+	193.02438	134.9
[M+Na]+	215.00632	147.0
[M+NH4]+	210.05092	142.1
[M+K]+	230.98026	146.8
[M-H]-	191.00982	136.1
[M+Na-2H]-	212.99177	138.6
[M]+	192.01655	136.5
[M]-	192.01765	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe