CID 294415

15432-98-1

Structural Information

Molecular Formula

C₁₆H₁₂O₂

SMILES

CC1=CC(=CC=C1)C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H12O2/c1-10-5-4-6-11(9-10)14-15(17)12-7-2-3-8-13(12)16(14)18/h2-9,14H,1H3

InChIKey

URZMQUXHNCUEEX-UHFFFAOYSA-N

Compound name

2-(3-methylphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 236.08372 Da
Monoisotopic Mass: 3.3
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]+	237.090996	150.5
[M+Na]+	259.072938	160.9
[M-H]-	235.076444	159.1
[M+NH4]+	254.117543	171.6
[M+K]+	275.046878	156.1
[M+H-H2O]+	219.080980	144.3
[M+HCOO]-	281.081921	174.3
[M+CH3COO]-	295.097571	164.7
[M+Na-2H]-	257.058386	154.2
[M]+	236.08317142	151.5
[M]-	236.08426858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe