CID 175752

1-hexyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C14H26O3
SMILES
CCCCCCC12OCC(CO1)(CO2)C(C)C
InChI
InChI=1S/C14H26O3/c1-4-5-6-7-8-14-15-9-13(10-16-14,11-17-14)12(2)3/h12H,4-11H2,1-3H3
InChIKey
WPEVVHUCFOJBTK-UHFFFAOYSA-N
Compound name
1-hexyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.1882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.19548 160.4
[M+Na]+ 265.17742 169.4
[M+NH4]+ 260.22202 172.6
[M+K]+ 281.15136 159.7
[M-H]- 241.18092 161.9
[M+Na-2H]- 263.16287 158.4
[M]+ 242.18765 162.5
[M]- 242.18875 162.5
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.