CID 154699853

Ns00117580

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₆S

SMILES

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

InChI

InChI=1S/C14H11Cl2NO6S/c15-9-5-6-11(23-24(20,21)22)13(16)14(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)

InChIKey

OJTDRDPBNNTVRJ-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dichloro-3-sulfooxyanilino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 390.9684 Da
Monoisotopic Mass: 3.5
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]+	391.975676	176.1
[M+Na]+	413.957618	185.0
[M-H]-	389.961124	180.9
[M+NH4]+	409.002223	187.8
[M+K]+	429.931558	179.2
[M+H-H2O]+	373.965660	171.5
[M+HCOO]-	435.966601	183.2
[M+CH3COO]-	449.982251	210.5
[M+Na-2H]-	411.943066	178.3
[M]+	390.96785142	183.4
[M]-	390.96894858	183.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.