CID 102679

Einecs 217-009-2

Structural Information

Molecular Formula
C12H8O6
SMILES
C1=CC2C3C(C1C4C2C(=O)OC4=O)C(=O)OC3=O
InChI
InChI=1S/C12H8O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h1-8H
InChIKey
XLOGCGOPKPCECW-UHFFFAOYSA-N
Compound name
4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1169
Patents

248.03209 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03937 139.7
[M+Na]+ 271.02131 148.0
[M-H]- 247.02481 144.3
[M+NH4]+ 266.06591 162.8
[M+K]+ 286.99525 147.5
[M+H-H2O]+ 231.02935 137.2
[M+HCOO]- 293.03029 152.1
[M+CH3COO]- 307.04594 152.8
[M+Na-2H]- 269.00676 145.7
[M]+ 248.03154 145.1
[M]- 248.03264 145.1
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