CID 255586

Dtxsid101308882

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2)C=C[N+](=O)[O-]

InChI

InChI=1S/C10H8N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-7,11H

InChIKey

IPASVEYYTNTJTM-UHFFFAOYSA-N

Compound name

3-(2-nitroethenyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 72
Patents: 188.05858 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]+	189.065856	136.9
[M+Na]+	211.047798	145.6
[M-H]-	187.051304	139.4
[M+NH4]+	206.092403	156.7
[M+K]+	227.021738	137.4
[M+H-H2O]+	171.055840	135.3
[M+HCOO]-	233.056781	161.8
[M+CH3COO]-	247.072431	172.2
[M+Na-2H]-	209.033246	146.3
[M]+	188.05803142	135.1
[M]-	188.05912858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe