CID 22487053

1h-indole-3-propanal

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

C1=CC=C2C(=C1)C(=CN2)CCC=O

InChI

InChI=1S/C11H11NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-8,12H,3-4H2

InChIKey

OBNFCFYSFICKKX-UHFFFAOYSA-N

Compound name

3-(1H-indol-3-yl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 215
Patents: 173.08406 Da
Monoisotopic Mass: 1.7
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]+	174.09134	135.8
[M+Na]+	196.07328	149.5
[M+NH4]+	191.11788	144.8
[M+K]+	212.04722	143.6
[M-H]-	172.07678	137.5
[M+Na-2H]-	194.05873	142.7
[M]+	173.08351	138.2
[M]-	173.08461	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe