CID 13963

Sulmarin

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

4
Annotation Hits: 0
References: 314
Patents: 351.9559 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	352.963176	166.3
[M+Na]+	374.945118	175.6
[M-H]-	350.948624	169.1
[M+NH4]+	369.989723	177.6
[M+K]+	390.919058	173.9
[M+H-H2O]+	334.953160	160.8
[M+HCOO]-	396.954101	175.6
[M+CH3COO]-	410.969751	200.0
[M+Na-2H]-	372.930566	174.9
[M]+	351.95535142	176.2
[M]-	351.95644858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe