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

332
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 166.3
[M+Na]+ 374.94512 175.6
[M-H]- 350.94862 169.1
[M+NH4]+ 369.98972 177.6
[M+K]+ 390.91906 173.9
[M+H-H2O]+ 334.95316 160.8
[M+HCOO]- 396.95410 175.6
[M+CH3COO]- 410.96975 200.0
[M+Na-2H]- 372.93057 174.9
[M]+ 351.95535 176.2
[M]- 351.95645 176.2
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