CID 135512880

Brn 5094047

Structural Information

Molecular Formula

C₁₈H₁₂N₂O₃

SMILES

CC(=O)N1C2=CC=CC=C2C(=C1O)C3=NC4=CC=CC=C4C3=O

InChI

InChI=1S/C18H12N2O3/c1-10(21)20-14-9-5-3-7-12(14)15(18(20)23)16-17(22)11-6-2-4-8-13(11)19-16/h2-9,23H,1H3

InChIKey

IFYDXNWZEWFJOZ-UHFFFAOYSA-N

Compound name

2-(1-acetyl-2-hydroxyindol-3-yl)indol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 304.08478 Da
Monoisotopic Mass: 3.1
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]+	305.092056	169.2
[M+Na]+	327.073998	181.5
[M-H]-	303.077504	176.2
[M+NH4]+	322.118603	186.9
[M+K]+	343.047938	175.8
[M+H-H2O]+	287.082040	162.1
[M+HCOO]-	349.082981	190.5
[M+CH3COO]-	363.098631	182.0
[M+Na-2H]-	325.059446	171.2
[M]+	304.08423142	173.7
[M]-	304.08532858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe