CID 135401984

Chembl149250

Structural Information

Molecular Formula

C₁₇H₁₄F₃N₃O₄S

SMILES

C1=CC(=CC=C1C2=CC(=NN2C3=CC(=C(C=C3)S(=O)(=O)N)CO)C(F)(F)F)O

InChI

InChI=1S/C17H14F3N3O4S/c18-17(19,20)16-8-14(10-1-4-13(25)5-2-10)23(22-16)12-3-6-15(28(21,26)27)11(7-12)9-24/h1-8,24-25H,9H2,(H2,21,26,27)

InChIKey

PFHJJNLRTMUCBE-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-4-[5-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 413.0657 Da
Monoisotopic Mass: 1.8
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]+	414.072976	190.6
[M+Na]+	436.054918	200.5
[M-H]-	412.058424	192.4
[M+NH4]+	431.099523	198.9
[M+K]+	452.028858	193.5
[M+H-H2O]+	396.062960	180.4
[M+HCOO]-	458.063901	200.6
[M+CH3COO]-	472.079551	216.9
[M+Na-2H]-	434.040366	190.6
[M]+	413.06515142	188.9
[M]-	413.06624858	188.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.