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

4
Annotation Hits: 0
References: 371
Patents: 333.98172 Da
Monoisotopic Mass: 1.6
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]+	334.988996	167.0
[M+Na]+	356.970938	175.6
[M-H]-	332.974444	168.7
[M+NH4]+	352.015543	180.4
[M+K]+	372.944878	171.9
[M+H-H2O]+	316.978980	161.6
[M+HCOO]-	378.979921	176.0
[M+CH3COO]-	392.995571	197.1
[M+Na-2H]-	354.956386	174.0
[M]+	333.98117142	174.4
[M]-	333.98226858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe