CID 369639

Nsc641594

Structural Information

Molecular Formula

C₂₀H₁₂O₄

SMILES

CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H12O4/c1-11-15(17(21)12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)19(23)20(16)24-11/h2-10H,1H3

InChIKey

LNYQSJFKIKAWNL-UHFFFAOYSA-N

Compound name

3-benzoyl-2-methylbenzo[f][1]benzofuran-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.07355 Da
Monoisotopic Mass: 4.0
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]+	317.080826	170.3
[M+Na]+	339.062768	180.7
[M-H]-	315.066274	180.5
[M+NH4]+	334.107373	187.3
[M+K]+	355.036708	176.8
[M+H-H2O]+	299.070810	163.2
[M+HCOO]-	361.071751	190.7
[M+CH3COO]-	375.087401	183.2
[M+Na-2H]-	337.048216	173.5
[M]+	316.07300142	173.8
[M]-	316.07409858	173.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.