CID 27513

5-cyanoindole

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

C1=CC2=C(C=CN2)C=C1C#N

InChI

InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H

InChIKey

YHYLDEVWYOFIJK-UHFFFAOYSA-N

Compound name

1H-indole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 2683
Patents: 142.0531 Da
Monoisotopic Mass: 2.4
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]+	143.060376	130.6
[M+Na]+	165.042318	143.1
[M-H]-	141.045824	132.3
[M+NH4]+	160.086923	150.8
[M+K]+	181.016258	137.2
[M+H-H2O]+	125.050360	118.0
[M+HCOO]-	187.051301	150.7
[M+CH3COO]-	201.066951	143.4
[M+Na-2H]-	163.027766	138.3
[M]+	142.05255142	125.3
[M]-	142.05364858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe