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]+ 365.032576 175.5
[M+Na]+ 387.014518 185.7
[M-H]- 363.018024 182.5
[M+NH4]+ 382.059123 186.8
[M+K]+ 402.988458 183.7
[M+H-H2O]+ 347.022560 168.2
[M+HCOO]- 409.023501 190.5
[M+CH3COO]- 423.039151 207.0
[M+Na-2H]- 384.999966 181.9
[M]+ 364.02475142 184.1
[M]- 364.02584858 184.1
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.