CID 175759

1-cycloheptyl-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C16H28O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3CCCCCC3
InChI
InChI=1S/C16H28O3/c1-14(2,3)15-10-17-16(18-11-15,19-12-15)13-8-6-4-5-7-9-13/h13H,4-12H2,1-3H3
InChIKey
NOUCUYRVVFUIOG-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-cycloheptyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

268.20386 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 160.3
[M+Na]+ 291.19308 167.2
[M+NH4]+ 286.23768 171.8
[M+K]+ 307.16702 160.3
[M-H]- 267.19658 162.9
[M+Na-2H]- 289.17853 160.1
[M]+ 268.20331 162.4
[M]- 268.20441 162.4
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