CID 82058

Dibenzyl oxalate

Structural Information

Molecular Formula

C₁₆H₁₄O₄

SMILES

C1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

ZYZXGWGQYNTGAU-UHFFFAOYSA-N

Compound name

dibenzyl oxalate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2581
Patents: 270.0892 Da
Monoisotopic Mass: 3.4
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]+	271.096476	161.1
[M+Na]+	293.078418	166.8
[M-H]-	269.081924	167.4
[M+NH4]+	288.123023	176.7
[M+K]+	309.052358	164.6
[M+H-H2O]+	253.086460	153.0
[M+HCOO]-	315.087401	184.1
[M+CH3COO]-	329.103051	194.2
[M+Na-2H]-	291.063866	165.6
[M]+	270.08865142	163.6
[M]-	270.08974858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe