CID 117425

16709-50-5

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CCCOC(=O)C2=CC=CC=C2C(=O)OCC1
InChI
InChI=1S/C14H16O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h3-4,7-8H,1-2,5-6,9-10H2
InChIKey
DGMTZMCDDBNVPU-UHFFFAOYSA-N
Compound name
3,10-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

99
Patents

248.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 150.6
[M+Na]+ 271.09408 156.6
[M-H]- 247.09758 153.9
[M+NH4]+ 266.13868 163.2
[M+K]+ 287.06802 157.5
[M+H-H2O]+ 231.10212 147.8
[M+HCOO]- 293.10306 167.2
[M+CH3COO]- 307.11871 186.0
[M+Na-2H]- 269.07953 156.3
[M]+ 248.10431 146.2
[M]- 248.10541 146.2
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

patents stripe