CID 3828

Khellin

Structural Information

Molecular Formula
C14H12O5
SMILES
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
InChI
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChIKey
HSMPDPBYAYSOBC-UHFFFAOYSA-N
Compound name
4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

806
References

31793
Patents

260.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.075756 151.5
[M+Na]+ 283.057698 165.2
[M-H]- 259.061204 160.4
[M+NH4]+ 278.102303 170.8
[M+K]+ 299.031638 165.0
[M+H-H2O]+ 243.065740 146.3
[M+HCOO]- 305.066681 175.6
[M+CH3COO]- 319.082331 197.1
[M+Na-2H]- 281.043146 159.9
[M]+ 260.06793142 162.7
[M]- 260.06902858 162.7
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