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]+ 221.08084 215.3
[M+Na]+ 243.06278 214.9
[M-H]- 219.06628 219.0
[M+NH4]+ 238.10738 210.7
[M+K]+ 259.03672 219.5
[M+H-H2O]+ 203.07082 203.5
[M+HCOO]- 265.07176 216.3
[M+CH3COO]- 279.08741 262.3
[M+Na-2H]- 241.04823 208.8
[M]+ 220.07301 235.6
[M]- 220.07411 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.