CID 264630

Khellinquinone

Structural Information

Molecular Formula
C12H6O5
SMILES
CC1=CC(=O)C2=C(O1)C(=O)C3=C(C2=O)C=CO3
InChI
InChI=1S/C12H6O5/c1-5-4-7(13)8-9(14)6-2-3-16-11(6)10(15)12(8)17-5/h2-4H,1H3
InChIKey
HTALCQINWRTCCC-UHFFFAOYSA-N
Compound name
7-methylfuro[3,2-g]chromene-4,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

230.02153 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02881 140.5
[M+Na]+ 253.01075 153.7
[M-H]- 229.01425 149.1
[M+NH4]+ 248.05535 160.6
[M+K]+ 268.98469 152.9
[M+H-H2O]+ 213.01879 136.0
[M+HCOO]- 275.01973 162.8
[M+CH3COO]- 289.03538 190.4
[M+Na-2H]- 250.99620 148.4
[M]+ 230.02098 146.9
[M]- 230.02208 146.9
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

No patent data available for this compound.