CID 94005615

Dtxsid50889807

Structural Information

Molecular Formula

C₁₅H₁₄O₁₁S₂

SMILES

COC1=C(C(=C(C=C1)C(=O)C2=C(C=C(C=C2S(=O)(=O)O)OC)O)O)S(=O)(=O)O

InChI

InChI=1S/C15H14O11S2/c1-25-7-5-9(16)12(11(6-7)27(19,20)21)13(17)8-3-4-10(26-2)15(14(8)18)28(22,23)24/h3-6,16,18H,1-2H3,(H,19,20,21)(H,22,23,24)

InChIKey

KROXWZWCTLIHTF-UHFFFAOYSA-N

Compound name

2-hydroxy-3-(2-hydroxy-4-methoxy-6-sulfobenzoyl)-6-methoxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 433.99774 Da
Monoisotopic Mass: 0.5
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]+	435.005016	187.2
[M+Na]+	456.986958	193.1
[M-H]-	432.990464	188.3
[M+NH4]+	452.031563	193.5
[M+K]+	472.960898	189.9
[M+H-H2O]+	416.995000	180.3
[M+HCOO]-	478.995941	192.8
[M+CH3COO]-	493.011591	214.6
[M+Na-2H]-	454.972406	189.8
[M]+	433.99719142	194.5
[M]-	433.99828858	194.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.