CID 21657511

3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione

Structural Information

Molecular Formula
C12H12O4
SMILES
C1CCOC(=O)C2=CC=C(C=C2)C(=O)OC1
InChI
InChI=1S/C12H12O4/c13-11-9-3-5-10(6-4-9)12(14)16-8-2-1-7-15-11/h3-6H,1-2,7-8H2
InChIKey
WSQZNZLOZXSBHA-UHFFFAOYSA-N
Compound name
3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

36231
Patents

220.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 151.5
[M+Na]+ 243.062778 155.4
[M-H]- 219.066284 139.3
[M+NH4]+ 238.107383 168.4
[M+K]+ 259.036718 158.4
[M+H-H2O]+ 203.070820 153.6
[M+HCOO]- 265.071761 157.9
[M+CH3COO]- 279.087411 159.0
[M+Na-2H]- 241.048226 164.5
[M]+ 220.07301142 154.4
[M]- 220.07410858 154.4
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

patents stripe