CID 261980

1-(acetoacetyl)indoline

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(=O)CC(=O)N1CCC2=CC=CC=C21

InChI

InChI=1S/C12H13NO2/c1-9(14)8-12(15)13-7-6-10-4-2-3-5-11(10)13/h2-5H,6-8H2,1H3

InChIKey

BFSUTXYYDMNDOX-UHFFFAOYSA-N

Compound name

1-(2,3-dihydroindol-1-yl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 203.09464 Da
Monoisotopic Mass: 1.2
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]+	204.101916	145.0
[M+Na]+	226.083858	152.4
[M-H]-	202.087364	148.0
[M+NH4]+	221.128463	165.5
[M+K]+	242.057798	150.1
[M+H-H2O]+	186.091900	138.7
[M+HCOO]-	248.092841	165.3
[M+CH3COO]-	262.108491	185.2
[M+Na-2H]-	224.069306	148.2
[M]+	203.09409142	145.1
[M]-	203.09518858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe