CID 439701

N-acetylindoxyl

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC(=O)N1C=C(C2=CC=CC=C21)O

InChI

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

InChIKey

NNJXIAOPPYUVAX-UHFFFAOYSA-N

Compound name

1-(3-hydroxyindol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 191
Patents: 175.06332 Da
Monoisotopic Mass: 1.5
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]+	176.070596	133.8
[M+Na]+	198.052538	144.7
[M-H]-	174.056044	136.9
[M+NH4]+	193.097143	155.5
[M+K]+	214.026478	141.7
[M+H-H2O]+	158.060580	128.3
[M+HCOO]-	220.061521	157.1
[M+CH3COO]-	234.077171	177.1
[M+Na-2H]-	196.037986	140.1
[M]+	175.06277142	136.0
[M]-	175.06386858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe