CID 154699775

Ns00117510

Structural Information

Molecular Formula

C₁₆H₁₃Cl₂NO₈S

SMILES

C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)OS(=O)(=O)O)CC(=O)OCC(=O)O)Cl

InChI

InChI=1S/C16H13Cl2NO8S/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(27-28(23,24)25)6-9(13)7-15(22)26-8-14(20)21/h1-6,19H,7-8H2,(H,20,21)(H,23,24,25)

InChIKey

LUTJZJPNYASPOY-UHFFFAOYSA-N

Compound name

2-[2-[2-(2,6-dichloroanilino)-5-sulfooxyphenyl]acetyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 448.9739 Da
Monoisotopic Mass: 3.3
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]+	449.981176	186.6
[M+Na]+	471.963118	193.9
[M-H]-	447.966624	191.3
[M+NH4]+	467.007723	195.7
[M+K]+	487.937058	189.5
[M+H-H2O]+	431.971160	181.7
[M+HCOO]-	493.972101	192.9
[M+CH3COO]-	507.987751	220.4
[M+Na-2H]-	469.948566	188.0
[M]+	448.97335142	196.2
[M]-	448.97444858	196.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.