CID 10331844

Napabucasin

Structural Information

Molecular Formula

C₁₄H₈O₄

SMILES

CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3

InChIKey

DPHUWDIXHNQOSY-UHFFFAOYSA-N

Compound name

2-acetylbenzo[f][1]benzofuran-4,9-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 97
References: 1387
Patents: 240.04225 Da
Monoisotopic Mass: 2.3
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]+	241.049526	147.1
[M+Na]+	263.031468	158.1
[M-H]-	239.034974	154.3
[M+NH4]+	258.076073	167.7
[M+K]+	279.005408	155.8
[M+H-H2O]+	223.039510	142.1
[M+HCOO]-	285.040451	168.5
[M+CH3COO]-	299.056101	193.3
[M+Na-2H]-	261.016916	152.5
[M]+	240.04170142	150.9
[M]-	240.04279858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe