CID 351795

3-indoleacetonitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

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

InChI

InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

InChIKey

DMCPFOBLJMLSNX-UHFFFAOYSA-N

Compound name

2-(1H-indol-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 116
References: 1757
Patents: 156.06874 Da
Monoisotopic Mass: 1.6
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]+	157.076016	134.7
[M+Na]+	179.057958	146.8
[M-H]-	155.061464	136.2
[M+NH4]+	174.102563	154.4
[M+K]+	195.031898	140.6
[M+H-H2O]+	139.066000	121.9
[M+HCOO]-	201.066941	154.4
[M+CH3COO]-	215.082591	147.1
[M+Na-2H]-	177.043406	141.8
[M]+	156.06819142	129.7
[M]-	156.06928858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe