CID 94085

Bis(1-oxoisononyl) peroxide

Structural Information

Molecular Formula
C18H34O4
SMILES
CC(C)CCCCCC(=O)OOC(=O)CCCCCC(C)C
InChI
InChI=1S/C18H34O4/c1-15(2)11-7-5-9-13-17(19)21-22-18(20)14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3
InChIKey
XKXGWYAQJRXDPI-UHFFFAOYSA-N
Compound name
7-methyloctanoyl 7-methyloctaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2412
Patents

314.2457 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 184.5
[M+Na]+ 337.234918 186.6
[M-H]- 313.238424 183.0
[M+NH4]+ 332.279523 199.1
[M+K]+ 353.208858 186.0
[M+H-H2O]+ 297.242960 177.9
[M+HCOO]- 359.243901 201.8
[M+CH3COO]- 373.259551 210.5
[M+Na-2H]- 335.220366 180.3
[M]+ 314.24515142 192.0
[M]- 314.24624858 192.0
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