CID 387131

Nsc680539

Structural Information

Molecular Formula
C12H16O6
SMILES
C=CCC1(C(=O)OC2C1(OCC2O)O)OCC=C
InChI
InChI=1S/C12H16O6/c1-3-5-11(16-6-4-2)10(14)18-9-8(13)7-17-12(9,11)15/h3-4,8-9,13,15H,1-2,5-7H2
InChIKey
ZAZBKBQNBWZPKP-UHFFFAOYSA-N
Compound name
3,6a-dihydroxy-6-prop-2-enoxy-6-prop-2-enyl-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0947 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10198 151.3
[M+Na]+ 279.08392 159.8
[M-H]- 255.08742 154.4
[M+NH4]+ 274.12852 172.9
[M+K]+ 295.05786 158.7
[M+H-H2O]+ 239.09196 149.9
[M+HCOO]- 301.09290 168.5
[M+CH3COO]- 315.10855 187.6
[M+Na-2H]- 277.06937 156.3
[M]+ 256.09415 154.5
[M]- 256.09525 154.5
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.