CID 19701949

1159826-78-4

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

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

InChI

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

InChIKey

QQSCKBOYBWKHIJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
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

No literature data available for this compound.

Patent stripe

patents stripe