CID 369215

1-(tert-butyl) 4-methyl cubane-1,4-dicarboxylate

Structural Information

Molecular Formula
C15H18O4
SMILES
CC(C)(C)OC(=O)C12C3C4C1C5C2C3C45C(=O)OC
InChI
InChI=1S/C15H18O4/c1-13(2,3)19-12(17)15-8-5-9(15)7-10(15)6(8)14(5,7)11(16)18-4/h5-10H,1-4H3
InChIKey
SSXKLFUEFYGJES-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 1-O-methyl cubane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

262.1205 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 225.8
[M+Na]+ 285.10972 224.9
[M-H]- 261.11322 229.3
[M+NH4]+ 280.15432 220.6
[M+K]+ 301.08366 229.4
[M+H-H2O]+ 245.11776 214.0
[M+HCOO]- 307.11870 225.8
[M+CH3COO]- 321.13435 264.8
[M+Na-2H]- 283.09517 218.5
[M]+ 262.11995 246.0
[M]- 262.12105 246.0
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.