CID 118753191

Chembl3526944

Structural Information

Molecular Formula
C16H12O8S
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O
InChI
InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)14-8-13(18)16-12(17)6-11(7-15(16)23-14)24-25(19,20)21/h2-8,17H,1H3,(H,19,20,21)
InChIKey
MIXUZJDETFYGJQ-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.0253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03258 176.9
[M+Na]+ 387.01452 190.7
[M+NH4]+ 382.05912 182.3
[M+K]+ 402.98846 185.0
[M-H]- 363.01802 179.6
[M+Na-2H]- 384.99997 182.4
[M]+ 364.02475 180.1
[M]- 364.02585 180.1
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.