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 159.1
[M+Na]+ 265.17742 162.3
[M-H]- 241.18092 157.0
[M+NH4]+ 260.22202 180.7
[M+K]+ 281.15136 164.1
[M+H-H2O]+ 225.18546 153.6
[M+HCOO]- 287.18640 166.0
[M+CH3COO]- 301.20205 198.0
[M+Na-2H]- 263.16287 171.1
[M]+ 242.18765 165.4
[M]- 242.18875 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.