CID 88683

Dioctyl oxalate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCCOC(=O)C(=O)OCCCCCCCC
InChI
InChI=1S/C18H34O4/c1-3-5-7-9-11-13-15-21-17(19)18(20)22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey
PEJVLWCOQVHCAF-UHFFFAOYSA-N
Compound name
dioctyl oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

606
Patents

314.2457 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 184.0
[M+Na]+ 337.234918 186.6
[M-H]- 313.238424 182.3
[M+NH4]+ 332.279523 198.8
[M+K]+ 353.208858 184.9
[M+H-H2O]+ 297.242960 177.1
[M+HCOO]- 359.243901 203.3
[M+CH3COO]- 373.259551 208.9
[M+Na-2H]- 335.220366 182.3
[M]+ 314.24515142 192.8
[M]- 314.24624858 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe