CID 16206090

Ns00065538

Structural Information

Molecular Formula

C₁₄H₁₄O₇S₂

SMILES

C1=CC=C(C(=C1)CO)S(=O)(=O)C(C2=CC=CC=C2S(=O)(=O)O)O

InChI

InChI=1S/C14H14O7S2/c15-9-10-5-1-3-7-12(10)22(17,18)14(16)11-6-2-4-8-13(11)23(19,20)21/h1-8,14-16H,9H2,(H,19,20,21)

InChIKey

QGWNVORQABNCKV-UHFFFAOYSA-N

Compound name

2-[hydroxy-[2-(hydroxymethyl)phenyl]sulfonylmethyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.0181 Da
Monoisotopic Mass: 0.0
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]+	359.025376	176.3
[M+Na]+	381.007318	182.5
[M-H]-	357.010824	178.4
[M+NH4]+	376.051923	186.6
[M+K]+	396.981258	177.0
[M+H-H2O]+	341.015360	169.8
[M+HCOO]-	403.016301	183.4
[M+CH3COO]-	417.031951	199.2
[M+Na-2H]-	378.992766	179.6
[M]+	358.01755142	178.8
[M]-	358.01864858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.