CID 6452377

Einecs 257-077-0

Structural Information

Molecular Formula
C18H34O4
SMILES
CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)CC(C)(C)C
InChI
InChI=1S/C18H34O4/c1-15(2,3)11-9-10-12-18(21-22-18)14(19)20-17(7,8)13-16(4,5)6/h9-13H2,1-8H3
InChIKey
CRJIYMRJTJWVLU-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6785
Patents

314.2457 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 175.3
[M+Na]+ 337.23492 181.7
[M-H]- 313.23842 180.7
[M+NH4]+ 332.27952 185.5
[M+K]+ 353.20886 183.6
[M+H-H2O]+ 297.24296 171.2
[M+HCOO]- 359.24390 189.0
[M+CH3COO]- 373.25955 210.6
[M+Na-2H]- 335.22037 182.6
[M]+ 314.24515 186.8
[M]- 314.24625 186.8
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