CID 6424469

5-nitroisoindoline hydrochloride

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

C1C2=C(CN1)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O2/c11-10(12)8-2-1-6-4-9-5-7(6)3-8/h1-3,9H,4-5H2

InChIKey

UYSFPRNOPWMPJW-UHFFFAOYSA-N

Compound name

5-nitro-2,3-dihydro-1H-isoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 278
Patents: 164.05858 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]+	165.06586	130.0
[M+Na]+	187.04780	142.3
[M+NH4]+	182.09240	139.0
[M+K]+	203.02174	140.8
[M-H]-	163.05130	132.6
[M+Na-2H]-	185.03325	135.3
[M]+	164.05803	132.2
[M]-	164.05913	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe