CID 72794

Diphenic anhydride

Structural Information

Molecular Formula

C₁₄H₈O₃

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)OC2=O

InChI

InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H

InChIKey

RTSGJTANVBJFFJ-UHFFFAOYSA-N

Compound name

benzo[d][2]benzoxepine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 794
Patents: 224.04735 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]+	225.05463	141.0
[M+Na]+	247.03657	152.1
[M-H]-	223.04007	149.8
[M+NH4]+	242.08117	159.6
[M+K]+	263.01051	153.6
[M+H-H2O]+	207.04461	137.2
[M+HCOO]-	269.04555	164.6
[M+CH3COO]-	283.06120	155.8
[M+Na-2H]-	245.02202	152.1
[M]+	224.04680	143.2
[M]-	224.04790	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe