CID 16768786

926223-80-5

Structural Information

Molecular Formula

C₁₅H₁₂F₃NO₅S

SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)C2=CC=CC=C2OC(F)(F)F)C(=O)O

InChI

InChI=1S/C15H12F3NO5S/c1-19-25(22,23)9-6-7-10(12(8-9)14(20)21)11-4-2-3-5-13(11)24-15(16,17)18/h2-8,19H,1H3,(H,20,21)

InChIKey

VQNRPXDLKCXQPK-UHFFFAOYSA-N

Compound name

5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 375.03882 Da
Monoisotopic Mass: 3.2
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]+	376.046096	177.5
[M+Na]+	398.028038	185.4
[M-H]-	374.031544	179.3
[M+NH4]+	393.072643	188.6
[M+K]+	414.001978	181.0
[M+H-H2O]+	358.036080	167.7
[M+HCOO]-	420.037021	190.0
[M+CH3COO]-	434.052671	212.1
[M+Na-2H]-	396.013486	180.0
[M]+	375.03827142	177.6
[M]-	375.03936858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.