CID 2197

Anisindione

Structural Information

Molecular Formula

C₁₆H₁₂O₃

SMILES

COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3

InChIKey

XRCFXMGQEVUZFC-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 39
References: 3807
Patents: 252.07864 Da
Monoisotopic Mass: 2.9
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]+	253.085916	153.8
[M+Na]+	275.067858	163.9
[M-H]-	251.071364	162.4
[M+NH4]+	270.112463	174.1
[M+K]+	291.041798	159.8
[M+H-H2O]+	235.075900	147.3
[M+HCOO]-	297.076841	177.7
[M+CH3COO]-	311.092491	195.0
[M+Na-2H]-	273.053306	157.6
[M]+	252.07809142	156.2
[M]-	252.07918858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe