CID 71367675

2-methyloctanoyl 2-methyloctaneperoxoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

477
Patents

314.2457 Da
Monoisotopic Mass

7.3
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

No literature data available for this compound.

Patent stripe

patents stripe