CID 3003826

Nsc102066

Structural Information

Molecular Formula

C₁₆H₁₀O₃

SMILES

C1C2=CC=CC=C2/C(=C\3/C4=CC=CC=C4C(=O)O3)/O1

InChI

InChI=1S/C16H10O3/c17-16-13-8-4-3-7-12(13)15(19-16)14-11-6-2-1-5-10(11)9-18-14/h1-8H,9H2/b15-14+

InChIKey

NAOOKLIOKRXGNZ-CCEZHUSRSA-N

Compound name

(3E)-3-(3H-2-benzofuran-1-ylidene)-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.06299 Da
Monoisotopic Mass: 2.8
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]+	251.070266	152.1
[M+Na]+	273.052208	162.1
[M-H]-	249.055714	162.7
[M+NH4]+	268.096813	172.3
[M+K]+	289.026148	159.5
[M+H-H2O]+	233.060250	147.4
[M+HCOO]-	295.061191	173.3
[M+CH3COO]-	309.076841	166.3
[M+Na-2H]-	271.037656	156.7
[M]+	250.06244142	153.5
[M]-	250.06353858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.