CID 118753215

Chembl3527008

Structural Information

Molecular Formula
C16H12O7S
SMILES
COC1=CC2=C(C(=C1)OS(=O)(=O)O)C(=O)C=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C16H12O7S/c1-21-11-7-14-16(15(8-11)23-24(18,19)20)12(17)9-13(22-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,18,19,20)
InChIKey
RSAYCEBOGOJPLS-UHFFFAOYSA-N
Compound name
(7-methoxy-4-oxo-2-phenylchromen-5-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.03036 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03764 172.9
[M+Na]+ 371.01958 183.2
[M-H]- 347.02308 181.0
[M+NH4]+ 366.06418 185.5
[M+K]+ 386.99352 181.1
[M+H-H2O]+ 331.02762 165.4
[M+HCOO]- 393.02856 189.3
[M+CH3COO]- 407.04421 205.4
[M+Na-2H]- 369.00503 179.9
[M]+ 348.02981 181.4
[M]- 348.03091 181.4
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.