CID 13284402

3-indolylglyoxal

Structural Information

Molecular Formula

C₁₀H₇NO₂

SMILES

C1=CC=C2C(=C1)C(=CN2)C(=O)C=O

InChI

InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H

InChIKey

KPDBTUMJILFRNQ-UHFFFAOYSA-N

Compound name

2-(1H-indol-3-yl)-2-oxoacetaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 163
Patents: 173.04768 Da
Monoisotopic Mass: 1.8
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]+	174.05496	132.9
[M+Na]+	196.03690	143.1
[M-H]-	172.04040	135.6
[M+NH4]+	191.08150	154.1
[M+K]+	212.01084	139.4
[M+H-H2O]+	156.04494	127.1
[M+HCOO]-	218.04588	156.3
[M+CH3COO]-	232.06153	175.8
[M+Na-2H]-	194.02235	139.9
[M]+	173.04713	134.1
[M]-	173.04823	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe