PubChemLite - 3-(5-bromo-2-thienyl)-4-[2-methylsulfonyl-5-(p-tolyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole (C24H21BrN4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)S(=O)(=O)C

InChI

InChI=1S/C24H21BrN4O2S2/c1-16-8-10-17(11-9-16)20-14-21(29(26-20)33(2,30)31)19-15-28(18-6-4-3-5-7-18)27-24(19)22-12-13-23(25)32-22/h3-13,15,21H,14H2,1-2H3

InChIKey

STLZZGASHQQFIQ-UHFFFAOYSA-N

Compound name

3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

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]+	541.03621	204.4
[M+Na]+	563.01815	221.0
[M-H]-	539.02165	221.1
[M+NH4]+	558.06275	216.6
[M+K]+	578.99209	208.3
[M+H-H2O]+	523.02619	206.1
[M+HCOO]-	585.02713	216.2
[M+CH3COO]-	599.04278	217.3
[M+Na-2H]-	561.00360	201.4
[M]+	540.02838	229.2
[M]-	540.02948	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.03621

204.4

[M+Na]+

563.01815

221.0

[M-H]-

539.02165

221.1

[M+NH4]+

558.06275

216.6

[M+K]+

578.99209

208.3

[M+H-H2O]+

523.02619

206.1

[M+HCOO]-

585.02713

216.2

[M+CH3COO]-

599.04278

217.3

[M+Na-2H]-

561.00360

201.4

[M]+

540.02838

229.2

[M]-

540.02948

229.2

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

3-(5-bromo-2-thienyl)-4-[2-methylsulfonyl-5-(p-tolyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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