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

378
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 167.0
[M+Na]+ 356.97094 175.6
[M-H]- 332.97444 168.7
[M+NH4]+ 352.01554 180.4
[M+K]+ 372.94488 171.9
[M+H-H2O]+ 316.97898 161.6
[M+HCOO]- 378.97992 176.0
[M+CH3COO]- 392.99557 197.1
[M+Na-2H]- 354.95639 174.0
[M]+ 333.98117 174.4
[M]- 333.98227 174.4
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