CID 3601517

52236-56-3

Structural Information

Molecular Formula

C₂₂H₁₄O₃

SMILES

C1OC2=C(O1)C=C(C=C2)C=C3C4=CC=CC=C4C(=O)C5=CC=CC=C53

InChI

InChI=1S/C22H14O3/c23-22-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)22)11-14-9-10-20-21(12-14)25-13-24-20/h1-12H,13H2

InChIKey

TVIVEAMYQHTBIO-UHFFFAOYSA-N

Compound name

10-(1,3-benzodioxol-5-ylmethylidene)anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 326.0943 Da
Monoisotopic Mass: 4.8
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]+	327.10158	174.3
[M+Na]+	349.08352	191.7
[M+NH4]+	344.12812	184.7
[M+K]+	365.05746	184.0
[M-H]-	325.08702	183.4
[M+Na-2H]-	347.06897	180.8
[M]+	326.09375	179.7
[M]-	326.09485	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe