CID 95022

1785-95-1

Structural Information

Molecular Formula

C₁₆H₁₀O₃

SMILES

C1=CC=C(C=C1)C(=O)C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H

InChIKey

UURMMRCWXJLUKF-UHFFFAOYSA-N

Compound name

2-benzoylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 13
Patents: 250.06299 Da
Monoisotopic Mass: 3.0
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]+	251.070266	153.2
[M+Na]+	273.052208	162.4
[M-H]-	249.055714	161.5
[M+NH4]+	268.096813	173.0
[M+K]+	289.026148	158.1
[M+H-H2O]+	233.060250	146.7
[M+HCOO]-	295.061191	176.3
[M+CH3COO]-	309.076841	193.9
[M+Na-2H]-	271.037656	156.5
[M]+	250.06244142	153.8
[M]-	250.06353858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe