CID 11355722

Indole-3-carbonyl nitrile

Structural Information

Molecular Formula

C₁₀H₆N₂O

SMILES

C1=CC=C2C(=C1)C(=CN2)C(=O)C#N

InChI

InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H

InChIKey

YWKCWNQLRJKTBZ-UHFFFAOYSA-N

Compound name

1H-indole-3-carbonyl cyanide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 93
Patents: 170.04802 Da
Monoisotopic Mass: 2.1
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]+	171.05530	139.0
[M+Na]+	193.03724	150.9
[M-H]-	169.04074	140.6
[M+NH4]+	188.08184	157.9
[M+K]+	209.01118	145.2
[M+H-H2O]+	153.04528	126.1
[M+HCOO]-	215.04622	158.1
[M+CH3COO]-	229.06187	151.1
[M+Na-2H]-	191.02269	144.9
[M]+	170.04747	134.0
[M]-	170.04857	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe