CID 11841

Indoxyl acetate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC(=O)OC1=CNC2=CC=CC=C21

InChI

InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3

InChIKey

JBOPQACSHPPKEP-UHFFFAOYSA-N

Compound name

1H-indol-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 280
References: 5795
Patents: 175.06332 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]+	176.07060	134.7
[M+Na]+	198.05254	147.8
[M+NH4]+	193.09714	143.2
[M+K]+	214.02648	143.5
[M-H]-	174.05604	135.8
[M+Na-2H]-	196.03799	141.1
[M]+	175.06277	136.8
[M]-	175.06387	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe