CID 145944474

Chebi:146010

Structural Information

Molecular Formula
C17H14O6
SMILES
CC(=O)CC1=CC2=C(C(=C3C(=C2)C=C(C=C3O)OC)O)C(=O)O1
InChI
InChI=1S/C17H14O6/c1-8(18)3-12-6-10-4-9-5-11(22-2)7-13(19)14(9)16(20)15(10)17(21)23-12/h4-7,19-20H,3H2,1-2H3
InChIKey
JXHZOZYBFPWARN-UHFFFAOYSA-N
Compound name
9,10-dihydroxy-7-methoxy-3-(2-oxopropyl)benzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07904 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08632 166.5
[M+Na]+ 337.06826 178.3
[M-H]- 313.07176 171.8
[M+NH4]+ 332.11286 181.3
[M+K]+ 353.04220 175.9
[M+H-H2O]+ 297.07630 159.6
[M+HCOO]- 359.07724 185.7
[M+CH3COO]- 373.09289 205.5
[M+Na-2H]- 335.05371 172.5
[M]+ 314.07849 174.2
[M]- 314.07959 174.2
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.