CID 163335605

Tert-butyl cubane-1-carboxylate

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)(C)OC(=O)C12C3C4C1C5C4C3C25
InChI
InChI=1S/C13H16O2/c1-12(2,3)15-11(14)13-8-5-4-6(8)10(13)7(4)9(5)13/h4-10H,1-3H3
InChIKey
STGAQRSMRWWMKX-UHFFFAOYSA-N
Compound name
tert-butyl cubane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 211.4
[M+Na]+ 227.10426 211.5
[M-H]- 203.10776 215.3
[M+NH4]+ 222.14886 206.9
[M+K]+ 243.07820 216.0
[M+H-H2O]+ 187.11230 199.4
[M+HCOO]- 249.11324 212.5
[M+CH3COO]- 263.12889 262.3
[M+Na-2H]- 225.08971 205.6
[M]+ 204.11449 231.4
[M]- 204.11559 231.4
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

No patent data available for this compound.