CID 22925172

Cyanoacetylindole

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

C1=CC=C2C(=C1)C=C(N2)C(=O)CC#N

InChI

InChI=1S/C11H8N2O/c12-6-5-11(14)10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5H2

InChIKey

LQEUUJZMVCLJKU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 184.06366 Da
Monoisotopic Mass: 2.0
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]+	185.07094	141.8
[M+Na]+	207.05288	154.1
[M+NH4]+	202.09748	146.6
[M+K]+	223.02682	146.0
[M-H]-	183.05638	135.6
[M+Na-2H]-	205.03833	145.2
[M]+	184.06311	140.9
[M]-	184.06421	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe