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]+ 349.037636 172.9
[M+Na]+ 371.019578 183.2
[M-H]- 347.023084 181.0
[M+NH4]+ 366.064183 185.5
[M+K]+ 386.993518 181.1
[M+H-H2O]+ 331.027620 165.4
[M+HCOO]- 393.028561 189.3
[M+CH3COO]- 407.044211 205.4
[M+Na-2H]- 369.005026 179.9
[M]+ 348.02981142 181.4
[M]- 348.03090858 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.