CID 200632

3-benzoyloxyacetylindole

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

C1=CC=C(C=C1)C(=O)OCC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C17H13NO3/c19-16(11-21-17(20)12-6-2-1-3-7-12)14-10-18-15-9-5-4-8-13(14)15/h1-10,18H,11H2

InChIKey

SWYFHXFOEDBRAI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 279.08954 Da
Monoisotopic Mass: 3.6
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]+	280.096816	162.7
[M+Na]+	302.078758	170.5
[M-H]-	278.082264	168.1
[M+NH4]+	297.123363	178.9
[M+K]+	318.052698	165.8
[M+H-H2O]+	262.086800	154.8
[M+HCOO]-	324.087741	184.3
[M+CH3COO]-	338.103391	195.1
[M+Na-2H]-	300.064206	167.0
[M]+	279.08899142	164.4
[M]-	279.09008858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe