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]+ 379.048196 180.0
[M+Na]+ 401.030138 190.2
[M-H]- 377.033644 188.2
[M+NH4]+ 396.074743 191.4
[M+K]+ 417.004078 188.9
[M+H-H2O]+ 361.038180 172.2
[M+HCOO]- 423.039121 196.2
[M+CH3COO]- 437.054771 212.0
[M+Na-2H]- 399.015586 186.2
[M]+ 378.04037142 190.6
[M]- 378.04146858 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.