CID 175750

1-pentyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C14H26O3
SMILES
CCCCCC12OCC(CO1)(CO2)C(C)(C)C
InChI
InChI=1S/C14H26O3/c1-5-6-7-8-14-15-9-13(10-16-14,11-17-14)12(2,3)4/h5-11H2,1-4H3
InChIKey
IKGUVTCMGYMATF-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-pentyl-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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.19548 159.5
[M+Na]+ 265.17742 163.5
[M-H]- 241.18092 157.7
[M+NH4]+ 260.22202 181.4
[M+K]+ 281.15136 165.4
[M+H-H2O]+ 225.18546 154.7
[M+HCOO]- 287.18640 165.9
[M+CH3COO]- 301.20205 197.0
[M+Na-2H]- 263.16287 173.7
[M]+ 242.18765 166.0
[M]- 242.18875 166.0
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.