CID 21961387

4-nitroisoindolin-1-one

Structural Information

Molecular Formula

C₈H₆N₂O₃

SMILES

C1C2=C(C=CC=C2[N+](=O)[O-])C(=O)N1

InChI

InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)

InChIKey

RTDDSWLIZLMORY-UHFFFAOYSA-N

Compound name

4-nitro-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 178.03784 Da
Monoisotopic Mass: 0.6
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]+	179.04512	132.5
[M+Na]+	201.02706	144.7
[M+NH4]+	196.07166	140.6
[M+K]+	217.00100	143.8
[M-H]-	177.03056	134.4
[M+Na-2H]-	199.01251	137.0
[M]+	178.03729	134.4
[M]-	178.03839	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe