CID 84135

2,5,8-benzotrioxacycloundecin-1,9-dione, 3,4,6,7-tetrahydro-

Structural Information

Molecular Formula
C12H12O5
SMILES
C1COC(=O)C2=CC=CC=C2C(=O)OCCO1
InChI
InChI=1S/C12H12O5/c13-11-9-3-1-2-4-10(9)12(14)17-8-6-15-5-7-16-11/h1-4H,5-8H2
InChIKey
LZEGUDFMCKJMPX-UHFFFAOYSA-N
Compound name
3,6,9-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

236.06847 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 145.2
[M+Na]+ 259.05769 152.4
[M-H]- 235.06119 149.3
[M+NH4]+ 254.10229 157.1
[M+K]+ 275.03163 155.1
[M+H-H2O]+ 219.06573 142.7
[M+HCOO]- 281.06667 162.2
[M+CH3COO]- 295.08232 183.7
[M+Na-2H]- 257.04314 153.0
[M]+ 236.06792 143.5
[M]- 236.06902 143.5
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