CID 372680

Nsc648213

Structural Information

Molecular Formula

C₁₈H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)C=C(N2)C(=O)C(=O)C3=CC4=CC=CC=C4N3

InChI

InChI=1S/C18H12N2O2/c21-17(15-9-11-5-1-3-7-13(11)19-15)18(22)16-10-12-6-2-4-8-14(12)20-16/h1-10,19-20H

InChIKey

XNSZILUICZBHAK-UHFFFAOYSA-N

Compound name

1,2-bis(1H-indol-2-yl)ethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.08987 Da
Monoisotopic Mass: 3.8
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]+	289.09715	164.8
[M+Na]+	311.07909	174.7
[M-H]-	287.08259	169.7
[M+NH4]+	306.12369	181.6
[M+K]+	327.05303	167.9
[M+H-H2O]+	271.08713	157.4
[M+HCOO]-	333.08807	184.9
[M+CH3COO]-	347.10372	176.5
[M+Na-2H]-	309.06454	168.3
[M]+	288.08932	165.8
[M]-	288.09042	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe