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
2
Annotation Hits

0
References

2457
Patents

270.0892 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 161.1
[M+Na]+ 293.07842 166.8
[M-H]- 269.08192 167.4
[M+NH4]+ 288.12302 176.7
[M+K]+ 309.05236 164.6
[M+H-H2O]+ 253.08646 153.0
[M+HCOO]- 315.08740 184.1
[M+CH3COO]- 329.10305 194.2
[M+Na-2H]- 291.06387 165.6
[M]+ 270.08865 163.6
[M]- 270.08975 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe