CID 175757

1-cyclohexyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C15H26O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3CCCCC3
InChI
InChI=1S/C15H26O3/c1-13(2,3)14-9-16-15(17-10-14,18-11-14)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3
InChIKey
MYJNSONGYPIOFA-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.19548 157.2
[M+Na]+ 277.17742 159.2
[M-H]- 253.18092 157.7
[M+NH4]+ 272.22202 177.8
[M+K]+ 293.15136 160.9
[M+H-H2O]+ 237.18546 150.6
[M+HCOO]- 299.18640 160.6
[M+CH3COO]- 313.20205 166.1
[M+Na-2H]- 275.16287 170.0
[M]+ 254.18765 157.3
[M]- 254.18875 157.3
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

patents stripe