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
1
Annotation Hits

2
References

0
Patents

413.0657 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07298 190.6
[M+Na]+ 436.05492 200.5
[M-H]- 412.05842 192.4
[M+NH4]+ 431.09952 198.9
[M+K]+ 452.02886 193.5
[M+H-H2O]+ 396.06296 180.4
[M+HCOO]- 458.06390 200.6
[M+CH3COO]- 472.07955 216.9
[M+Na-2H]- 434.04037 190.6
[M]+ 413.06515 188.9
[M]- 413.06625 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.