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

4450
Patents

314.2457 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 175.3
[M+Na]+ 337.234918 181.7
[M-H]- 313.238424 180.7
[M+NH4]+ 332.279523 185.5
[M+K]+ 353.208858 183.6
[M+H-H2O]+ 297.242960 171.2
[M+HCOO]- 359.243901 189.0
[M+CH3COO]- 373.259551 210.6
[M+Na-2H]- 335.220366 182.6
[M]+ 314.24515142 186.8
[M]- 314.24624858 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