CID 381487

Nsc668172

Structural Information

Molecular Formula
C13H16O4
SMILES
C=CCC12CC(C=CC13OCCO3)OC(=O)C2
InChI
InChI=1S/C13H16O4/c1-2-4-12-8-10(17-11(14)9-12)3-5-13(12)15-6-7-16-13/h2-3,5,10H,1,4,6-9H2
InChIKey
VYLZBRUGWXFOBZ-UHFFFAOYSA-N
Compound name
5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 148.9
[M+Na]+ 259.09408 155.9
[M-H]- 235.09758 155.2
[M+NH4]+ 254.13868 169.9
[M+K]+ 275.06802 156.5
[M+H-H2O]+ 219.10212 144.3
[M+HCOO]- 281.10306 163.5
[M+CH3COO]- 295.11871 161.4
[M+Na-2H]- 257.07953 157.5
[M]+ 236.10431 148.6
[M]- 236.10541 148.6
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.