CID 71103

Menadiol disulfate

Structural Information

Molecular Formula
C11H10O8S2
SMILES
CC1=C(C2=CC=CC=C2C(=C1)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17)
InChIKey
JYJGXBHAXCGVHV-UHFFFAOYSA-N
Compound name
(2-methyl-4-sulfooxynaphthalen-1-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

369
Patents

333.98172 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.98900 169.7
[M+Na]+ 356.97094 178.9
[M+NH4]+ 352.01554 174.3
[M+K]+ 372.94488 173.5
[M-H]- 332.97444 167.2
[M+Na-2H]- 354.95639 172.1
[M]+ 333.98117 171.0
[M]- 333.98227 171.0
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