CID 154699949

Ns00117667

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₇S

SMILES

C1=CC(=C(C=C1O)CC(=O)O)NC2=C(C=C(C=C2Cl)OS(=O)(=O)O)Cl

InChI

InChI=1S/C14H11Cl2NO7S/c15-10-5-9(24-25(21,22)23)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(19)20/h1-3,5-6,17-18H,4H2,(H,19,20)(H,21,22,23)

InChIKey

SEUWKZLWRGWUAC-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloro-4-sulfooxyanilino)-5-hydroxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 406.96332 Da
Monoisotopic Mass: 3.0
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]+	407.970596	177.4
[M+Na]+	429.952538	186.2
[M-H]-	405.956044	181.1
[M+NH4]+	424.997143	187.9
[M+K]+	445.926478	180.6
[M+H-H2O]+	389.960580	173.2
[M+HCOO]-	451.961521	183.2
[M+CH3COO]-	465.977171	212.1
[M+Na-2H]-	427.937986	179.0
[M]+	406.96277142	184.7
[M]-	406.96386858	184.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.