CID 78129

1h-indole-1-propiononitrile

Structural Information

Molecular Formula

C₁₁H₁₀N₂

SMILES

C1=CC=C2C(=C1)C=CN2CCC#N

InChI

InChI=1S/C11H10N2/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h1-2,4-6,9H,3,8H2

InChIKey

AQVTZBHZFUIILH-UHFFFAOYSA-N

Compound name

3-indol-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 34
Patents: 170.0844 Da
Monoisotopic Mass: 2.3
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]+	171.091676	137.4
[M+Na]+	193.073618	149.5
[M-H]-	169.077124	139.9
[M+NH4]+	188.118223	157.2
[M+K]+	209.047558	143.8
[M+H-H2O]+	153.081660	124.1
[M+HCOO]-	215.082601	158.2
[M+CH3COO]-	229.098251	150.1
[M+Na-2H]-	191.059066	144.5
[M]+	170.08385142	134.4
[M]-	170.08494858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe