CID 246039

5-nitro-1h-indole-3-carbaldehyde

Structural Information

Molecular Formula

C₉H₆N₂O₃

SMILES

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

InChI

InChI=1S/C9H6N2O3/c12-5-6-4-10-9-2-1-7(11(13)14)3-8(6)9/h1-5,10H

InChIKey

PHKYMSLVWLYDKP-UHFFFAOYSA-N

Compound name

5-nitro-1H-indole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 190.03784 Da
Monoisotopic Mass: 1.5
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]+	191.04512	134.7
[M+Na]+	213.02706	148.6
[M+NH4]+	208.07166	142.7
[M+K]+	229.00100	147.0
[M-H]-	189.03056	137.0
[M+Na-2H]-	211.01251	140.7
[M]+	190.03729	137.1
[M]-	190.03839	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe