CID 22523

5-nitroindole

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC2=C(C=CN2)C=C1[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H

InChIKey

OZFPSOBLQZPIAV-UHFFFAOYSA-N

Compound name

5-nitro-1H-indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 49
References: 18721
Patents: 162.04292 Da
Monoisotopic Mass: 2.5
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]+	163.050196	127.7
[M+Na]+	185.032138	136.9
[M-H]-	161.035644	130.5
[M+NH4]+	180.076743	148.6
[M+K]+	201.006078	129.8
[M+H-H2O]+	145.040180	126.5
[M+HCOO]-	207.041121	153.1
[M+CH3COO]-	221.056771	167.8
[M+Na-2H]-	183.017586	138.3
[M]+	162.04237142	126.1
[M]-	162.04346858	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe