CID 390369

Nsc687708

Structural Information

Molecular Formula
C12H12O4
SMILES
CC(=O)OC12C3C4C1C5C2C3C45OC(=O)C
InChI
InChI=1S/C12H12O4/c1-3(13)15-11-5-8-6(11)10-7(11)9(5)12(8,10)16-4(2)14/h5-10H,1-2H3
InChIKey
LGAGKIUQEAZNQB-UHFFFAOYSA-N
Compound name
(4-acetyloxycuban-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 215.3
[M+Na]+ 243.062778 214.9
[M-H]- 219.066284 219.0
[M+NH4]+ 238.107383 210.7
[M+K]+ 259.036718 219.5
[M+H-H2O]+ 203.070820 203.5
[M+HCOO]- 265.071761 216.3
[M+CH3COO]- 279.087411 262.3
[M+Na-2H]- 241.048226 208.8
[M]+ 220.07301142 235.6
[M]- 220.07410858 235.6
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.