CID 70989

3-indolylacetone

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

CC(=O)CC1=CNC2=CC=CC=C21

InChI

InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3

InChIKey

LDVHYJKRIKBISQ-UHFFFAOYSA-N

Compound name

1-(1H-indol-3-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 492
Patents: 173.08406 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]+	174.09134	135.9
[M+Na]+	196.07328	149.2
[M+NH4]+	191.11788	144.7
[M+K]+	212.04722	144.1
[M-H]-	172.07678	137.4
[M+Na-2H]-	194.05873	142.4
[M]+	173.08351	138.1
[M]-	173.08461	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe