CID 214011

3-acetoxyacylindole

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC(=O)OCC(=O)C1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H11NO3/c1-8(14)16-7-12(15)10-6-13-11-5-3-2-4-9(10)11/h2-6,13H,7H2,1H3

InChIKey

PKWIQNMYISXPPV-UHFFFAOYSA-N

Compound name

[2-(1H-indol-3-yl)-2-oxoethyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 9
Patents: 217.0739 Da
Monoisotopic Mass: 2.0
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]+	218.08118	145.9
[M+Na]+	240.06312	154.8
[M-H]-	216.06662	148.3
[M+NH4]+	235.10772	165.2
[M+K]+	256.03706	151.7
[M+H-H2O]+	200.07116	139.6
[M+HCOO]-	262.07210	167.8
[M+CH3COO]-	276.08775	184.1
[M+Na-2H]-	238.04857	150.6
[M]+	217.07335	148.5
[M]-	217.07445	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe