PubChemLite - Ptupb (C26H24F3N5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)CCCNC(=O)NC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C26H24F3N5O3S/c27-26(28,29)19-8-10-20(11-9-19)32-25(35)31-16-4-7-21-17-24(18-5-2-1-3-6-18)34(33-21)22-12-14-23(15-13-22)38(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35)

InChIKey

CSEPEVFNTFMBAE-UHFFFAOYSA-N

Compound name

1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

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]+	544.16248	223.8
[M+Na]+	566.14442	229.4
[M-H]-	542.14792	229.9
[M+NH4]+	561.18902	226.6
[M+K]+	582.11836	221.5
[M+H-H2O]+	526.15246	210.5
[M+HCOO]-	588.15340	236.1
[M+CH3COO]-	602.16905	249.2
[M+Na-2H]-	564.12987	224.8
[M]+	543.15465	221.8
[M]-	543.15575	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.16248

223.8

[M+Na]+

566.14442

229.4

[M-H]-

542.14792

229.9

[M+NH4]+

561.18902

226.6

[M+K]+

582.11836

221.5

[M+H-H2O]+

526.15246

210.5

[M+HCOO]-

588.15340

236.1

[M+CH3COO]-

602.16905

249.2

[M+Na-2H]-

564.12987

224.8

[M]+

543.15465

221.8

[M]-

543.15575

221.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ptupb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe