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 159.2
[M+Na]+ 265.17742 168.3
[M+NH4]+ 260.22202 171.3
[M+K]+ 281.15136 159.1
[M-H]- 241.18092 160.2
[M+Na-2H]- 263.16287 157.8
[M]+ 242.18765 161.2
[M]- 242.18875 161.2
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.