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]+ 243.195476 159.1
[M+Na]+ 265.177418 162.3
[M-H]- 241.180924 157.0
[M+NH4]+ 260.222023 180.7
[M+K]+ 281.151358 164.1
[M+H-H2O]+ 225.185460 153.6
[M+HCOO]- 287.186401 166.0
[M+CH3COO]- 301.202051 198.0
[M+Na-2H]- 263.162866 171.1
[M]+ 242.18765142 165.4
[M]- 242.18874858 165.4
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.