CID 2396432

721418-23-1

Structural Information

Molecular Formula

C₂₁H₁₅ClF₃NO₄S

SMILES

C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl

InChI

InChI=1S/C21H15ClF3NO4S/c22-18-10-9-15(20(27)28)11-19(18)31(29,30)26(13-14-5-2-1-3-6-14)17-8-4-7-16(12-17)21(23,24)25/h1-12H,13H2,(H,27,28)

InChIKey

LZPABIQQEMEBFI-UHFFFAOYSA-N

Compound name

3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 469.03625 Da
Monoisotopic Mass: 5.2
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]+	470.043526	200.2
[M+Na]+	492.025468	208.0
[M-H]-	468.028974	206.3
[M+NH4]+	487.070073	208.8
[M+K]+	507.999408	201.5
[M+H-H2O]+	452.033510	189.5
[M+HCOO]-	514.034451	208.1
[M+CH3COO]-	528.050101	230.2
[M+Na-2H]-	490.010916	201.6
[M]+	469.03570142	202.5
[M]-	469.03679858	202.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.