CID 118753192

Chembl3526945

Structural Information

Molecular Formula
C17H14O8S
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OS(=O)(=O)O)OC
InChI
InChI=1S/C17H14O8S/c1-22-11-5-3-10(4-6-11)14-9-13(18)17-15(24-14)7-12(23-2)8-16(17)25-26(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKey
XDAYLGJQBQRSER-UHFFFAOYSA-N
Compound name
[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.04092 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04820 180.0
[M+Na]+ 401.03014 190.2
[M-H]- 377.03364 188.2
[M+NH4]+ 396.07474 191.4
[M+K]+ 417.00408 188.9
[M+H-H2O]+ 361.03818 172.2
[M+HCOO]- 423.03912 196.2
[M+CH3COO]- 437.05477 212.0
[M+Na-2H]- 399.01559 186.2
[M]+ 378.04037 190.6
[M]- 378.04147 190.6
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.