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 159.5
[M+Na]+ 291.19308 161.5
[M-H]- 267.19658 161.8
[M+NH4]+ 286.23768 178.8
[M+K]+ 307.16702 162.9
[M+H-H2O]+ 251.20112 155.1
[M+HCOO]- 313.20206 163.4
[M+CH3COO]- 327.21771 168.2
[M+Na-2H]- 289.17853 171.4
[M]+ 268.20331 157.3
[M]- 268.20441 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