CID 85146

15861-36-6

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

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

InChI

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

InChIKey

SZSZDBFJCQKTRG-UHFFFAOYSA-N

Compound name

1H-indole-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 977
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]+	143.06038	130.6
[M+Na]+	165.04232	143.1
[M-H]-	141.04582	132.3
[M+NH4]+	160.08692	150.8
[M+K]+	181.01626	137.2
[M+H-H2O]+	125.05036	118.0
[M+HCOO]-	187.05130	150.7
[M+CH3COO]-	201.06695	143.4
[M+Na-2H]-	163.02777	138.3
[M]+	142.05255	125.3
[M]-	142.05365	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe