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]+ 269.211136 159.5
[M+Na]+ 291.193078 161.5
[M-H]- 267.196584 161.8
[M+NH4]+ 286.237683 178.8
[M+K]+ 307.167018 162.9
[M+H-H2O]+ 251.201120 155.1
[M+HCOO]- 313.202061 163.4
[M+CH3COO]- 327.217711 168.2
[M+Na-2H]- 289.178526 171.4
[M]+ 268.20331142 157.3
[M]- 268.20440858 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