CID 193737

Ll-z 1220

Structural Information

Molecular Formula
C11H8O4
SMILES
C1=COC(=CC1=O)C2=C[C@@H]3[C@@H](O3)[C@H]4[C@@H]2O4
InChI
InChI=1S/C11H8O4/c12-5-1-2-13-7(3-5)6-4-8-10(14-8)11-9(6)15-11/h1-4,8-11H/t8-,9-,10-,11-/m1/s1
InChIKey
WWHMQTDCCWMKQY-GWOFURMSSA-N
Compound name
2-[(1R,2R,4R,7R)-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-5-yl]pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

204.04225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.049526 152.1
[M+Na]+ 227.031468 163.4
[M-H]- 203.034974 163.1
[M+NH4]+ 222.076073 158.7
[M+K]+ 243.005408 164.7
[M+H-H2O]+ 187.039510 145.2
[M+HCOO]- 249.040451 168.5
[M+CH3COO]- 263.056101 163.8
[M+Na-2H]- 225.016916 160.1
[M]+ 204.04170142 160.9
[M]- 204.04279858 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.