CID 56842733

Einecs 253-221-1

Structural Information

Molecular Formula
C14H28O2
SMILES
CC(C)CC1(CC(OOC(C1)(C)C)(C)C)C
InChI
InChI=1S/C14H28O2/c1-11(2)8-14(7)9-12(3,4)15-16-13(5,6)10-14/h11H,8-10H2,1-7H3
InChIKey
LRAJIZIAZYBDPU-UHFFFAOYSA-N
Compound name
3,3,5,7,7-pentamethyl-5-(2-methylpropyl)dioxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 142.4
[M+Na]+ 251.198138 147.0
[M-H]- 227.201644 148.1
[M+NH4]+ 246.242743 162.6
[M+K]+ 267.172078 151.7
[M+H-H2O]+ 211.206180 139.1
[M+HCOO]- 273.207121 157.9
[M+CH3COO]- 287.222771 195.1
[M+Na-2H]- 249.183586 148.4
[M]+ 228.20837142 141.7
[M]- 228.20946858 141.7
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

No patent data available for this compound.