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]+ 263.127776 225.8
[M+Na]+ 285.109718 224.9
[M-H]- 261.113224 229.3
[M+NH4]+ 280.154323 220.6
[M+K]+ 301.083658 229.4
[M+H-H2O]+ 245.117760 214.0
[M+HCOO]- 307.118701 225.8
[M+CH3COO]- 321.134351 264.8
[M+Na-2H]- 283.095166 218.5
[M]+ 262.11995142 246.0
[M]- 262.12104858 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

patents stripe