CID 52373

Ketone, indol-1-yl ethyl

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

CCC(=O)N1C=CC2=CC=CC=C21

InChI

InChI=1S/C11H11NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3

InChIKey

XBYKGSPCVQTMGF-UHFFFAOYSA-N

Compound name

1-indol-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 173.08406 Da
Monoisotopic Mass: 3.1
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	135.3
[M+Na]+	196.07328	145.3
[M-H]-	172.07678	139.2
[M+NH4]+	191.11788	157.5
[M+K]+	212.04722	142.4
[M+H-H2O]+	156.08132	129.1
[M+HCOO]-	218.08226	159.5
[M+CH3COO]-	232.09791	179.6
[M+Na-2H]-	194.05873	142.1
[M]+	173.08351	137.8
[M]-	173.08461	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe