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]+ 205.122316 211.4
[M+Na]+ 227.104258 211.5
[M-H]- 203.107764 215.3
[M+NH4]+ 222.148863 206.9
[M+K]+ 243.078198 216.0
[M+H-H2O]+ 187.112300 199.4
[M+HCOO]- 249.113241 212.5
[M+CH3COO]- 263.128891 262.3
[M+Na-2H]- 225.089706 205.6
[M]+ 204.11449142 231.4
[M]- 204.11558858 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.