CID 78502

6-nitro-1h-indole

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC(=CC2=C1C=CN2)[N+](=O)[O-]

InChI

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

InChIKey

PSWCIARYGITEOY-UHFFFAOYSA-N

Compound name

6-nitro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4434
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]+	163.05020	127.7
[M+Na]+	185.03214	136.9
[M-H]-	161.03564	130.5
[M+NH4]+	180.07674	148.6
[M+K]+	201.00608	129.8
[M+H-H2O]+	145.04018	126.5
[M+HCOO]-	207.04112	153.1
[M+CH3COO]-	221.05677	167.8
[M+Na-2H]-	183.01759	138.3
[M]+	162.04237	126.1
[M]-	162.04347	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe