CID 145944473

Chebi:146009

Structural Information

Molecular Formula
C16H12O6
SMILES
CC(=O)CC1=CC2=C(C(=C3C(=C2)C=C(C=C3O)O)O)C(=O)O1
InChI
InChI=1S/C16H12O6/c1-7(17)2-11-5-9-3-8-4-10(18)6-12(19)13(8)15(20)14(9)16(21)22-11/h3-6,18-20H,2H2,1H3
InChIKey
VJOFKHCSFNJVLR-UHFFFAOYSA-N
Compound name
7,9,10-trihydroxy-3-(2-oxopropyl)benzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 162.3
[M+Na]+ 323.05262 174.0
[M-H]- 299.05612 166.3
[M+NH4]+ 318.09722 176.9
[M+K]+ 339.02656 171.1
[M+H-H2O]+ 283.06066 155.8
[M+HCOO]- 345.06160 180.3
[M+CH3COO]- 359.07725 200.4
[M+Na-2H]- 321.03807 168.3
[M]+ 300.06285 167.9
[M]- 300.06395 167.9
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.