PubChemLite - Pyrazole derivative 32 (C25H22BrCl2N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN=C(S1)C2=NN(C(=C2C(=O)NC3CC3)C4=CC=C(C=C4)Br)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C25H22BrCl2N5OS/c1-25(2,3)24-31-30-23(35-24)20-19(22(34)29-16-9-10-16)21(13-4-6-14(26)7-5-13)33(32-20)18-11-8-15(27)12-17(18)28/h4-8,11-12,16H,9-10H2,1-3H3,(H,29,34)

InChIKey

GBQKLVGYQWGQEF-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide

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]+	590.01784	212.5
[M+Na]+	611.99978	227.7
[M-H]-	588.00328	226.3
[M+NH4]+	607.04438	217.2
[M+K]+	627.97372	212.0
[M+H-H2O]+	572.00782	211.1
[M+HCOO]-	634.00876	218.0
[M+CH3COO]-	648.02441	222.5
[M+Na-2H]-	609.98523	210.0
[M]+	589.01001	239.3
[M]-	589.01111	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.01784

212.5

[M+Na]+

611.99978

227.7

[M-H]-

588.00328

226.3

[M+NH4]+

607.04438

217.2

[M+K]+

627.97372

212.0

[M+H-H2O]+

572.00782

211.1

[M+HCOO]-

634.00876

218.0

[M+CH3COO]-

648.02441

222.5

[M+Na-2H]-

609.98523

210.0

[M]+

589.01001

239.3

[M]-

589.01111

239.3

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

Pyrazole derivative 32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe