CID 87151

1,3-diacetylindole

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CC(=O)C1=CN(C2=CC=CC=C21)C(=O)C

InChI

InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3

InChIKey

STUZJORZRZCLRI-UHFFFAOYSA-N

Compound name

1-(1-acetylindol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 201.07898 Da
Monoisotopic Mass: 1.8
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]+	202.086256	141.6
[M+Na]+	224.068198	152.0
[M-H]-	200.071704	145.8
[M+NH4]+	219.112803	162.7
[M+K]+	240.042138	149.3
[M+H-H2O]+	184.076240	135.6
[M+HCOO]-	246.077181	164.8
[M+CH3COO]-	260.092831	185.8
[M+Na-2H]-	222.053646	146.1
[M]+	201.07843142	145.0
[M]-	201.07952858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe