CID 8536

Menadione bisulfite

Structural Information

Molecular Formula

C₁₁H₁₀O₅S

SMILES

CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O

InChI

InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)

InChIKey

WIXFIQKTHUVFDI-UHFFFAOYSA-N

Compound name

2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1283
References: 3116
Patents: 254.02489 Da
Monoisotopic Mass: 0.9
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]+	255.032166	149.0
[M+Na]+	277.014108	158.9
[M-H]-	253.017614	152.7
[M+NH4]+	272.058713	169.0
[M+K]+	292.988048	155.7
[M+H-H2O]+	237.022150	144.9
[M+HCOO]-	299.023091	163.3
[M+CH3COO]-	313.038741	187.5
[M+Na-2H]-	274.999556	155.4
[M]+	254.02434142	151.8
[M]-	254.02543858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe