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

2
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

patents stripe