CID 466305

Chembl114688

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)C(=O)O)O
InChI
InChI=1S/C17H12O6/c1-22-11-5-2-9(3-6-11)16-15(19)14(18)12-8-10(17(20)21)4-7-13(12)23-16/h2-8,19H,1H3,(H,20,21)
InChIKey
KDSLTPMYSWNWDZ-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.0634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 166.3
[M+Na]+ 335.052618 176.3
[M-H]- 311.056124 173.4
[M+NH4]+ 330.097223 179.4
[M+K]+ 351.026558 174.0
[M+H-H2O]+ 295.060660 158.6
[M+HCOO]- 357.061601 185.9
[M+CH3COO]- 371.077251 202.6
[M+Na-2H]- 333.038066 171.3
[M]+ 312.06285142 170.8
[M]- 312.06394858 170.8
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.