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]+ 313.07068 166.3
[M+Na]+ 335.05262 176.3
[M-H]- 311.05612 173.4
[M+NH4]+ 330.09722 179.4
[M+K]+ 351.02656 174.0
[M+H-H2O]+ 295.06066 158.6
[M+HCOO]- 357.06160 185.9
[M+CH3COO]- 371.07725 202.6
[M+Na-2H]- 333.03807 171.3
[M]+ 312.06285 170.8
[M]- 312.06395 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.