CID 98484

5426-09-5

Structural Information

Molecular Formula
C8H6O4
SMILES
C1=CC2C3C(C1O2)C(=O)OC3=O
InChI
InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H
InChIKey
QQYNRBAAQFZCLF-UHFFFAOYSA-N
Compound name
4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

2324
Patents

166.02661 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 128.6
[M+Na]+ 189.01583 139.3
[M-H]- 165.01933 134.8
[M+NH4]+ 184.06043 154.7
[M+K]+ 204.98977 139.8
[M+H-H2O]+ 149.02387 127.6
[M+HCOO]- 211.02481 150.1
[M+CH3COO]- 225.04046 144.4
[M+Na-2H]- 187.00128 133.9
[M]+ 166.02606 132.5
[M]- 166.02716 132.5
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