CID 387130

Nsc680538

Structural Information

Molecular Formula
C9H12O6
SMILES
C=CCC1(C(=O)OC2C1(OCC2O)O)O
InChI
InChI=1S/C9H12O6/c1-2-3-8(12)7(11)15-6-5(10)4-14-9(6,8)13/h2,5-6,10,12-13H,1,3-4H2
InChIKey
KBBIRRJMHPBLJL-UHFFFAOYSA-N
Compound name
3,6,6a-trihydroxy-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

216.06339 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07067 140.0
[M+Na]+ 239.05261 149.1
[M-H]- 215.05611 142.3
[M+NH4]+ 234.09721 162.5
[M+K]+ 255.02655 148.4
[M+H-H2O]+ 199.06065 139.2
[M+HCOO]- 261.06159 156.5
[M+CH3COO]- 275.07724 177.2
[M+Na-2H]- 237.03806 146.0
[M]+ 216.06284 141.1
[M]- 216.06394 141.1
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.