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

7
Patents

254.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.195476 157.2
[M+Na]+ 277.177418 159.2
[M-H]- 253.180924 157.7
[M+NH4]+ 272.222023 177.8
[M+K]+ 293.151358 160.9
[M+H-H2O]+ 237.185460 150.6
[M+HCOO]- 299.186401 160.6
[M+CH3COO]- 313.202051 166.1
[M+Na-2H]- 275.162866 170.0
[M]+ 254.18765142 157.3
[M]- 254.18874858 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