CID 13963

Sulmarin disodium

Structural Information

Molecular Formula
C10H8O10S2
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)
InChIKey
SZNQDPUZKFSCNG-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

315
Patents

351.9559 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.96318 172.3
[M+Na]+ 374.94512 181.4
[M+NH4]+ 369.98972 175.4
[M+K]+ 390.91906 177.5
[M-H]- 350.94862 169.9
[M+Na-2H]- 372.93057 173.2
[M]+ 351.95535 173.5
[M]- 351.95645 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe