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]+ 243.195476 159.5
[M+Na]+ 265.177418 163.5
[M-H]- 241.180924 157.7
[M+NH4]+ 260.222023 181.4
[M+K]+ 281.151358 165.4
[M+H-H2O]+ 225.185460 154.7
[M+HCOO]- 287.186401 165.9
[M+CH3COO]- 301.202051 197.0
[M+Na-2H]- 263.162866 173.7
[M]+ 242.18765142 166.0
[M]- 242.18874858 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.