PubChemLite - Pyrazole derivative 25 (C25H22Cl2N4OS)

Structural Information

Molecular Formula

SMILES

CCC1=NOC(=N1)C2=NN(C(=C2C)C3=CC=C(S3)C#CC4CCCC4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C25H22Cl2N4OS/c1-3-22-28-25(32-30-22)23-15(2)24(31(29-23)20-12-9-17(26)14-19(20)27)21-13-11-18(33-21)10-8-16-6-4-5-7-16/h9,11-14,16H,3-7H2,1-2H3

InChIKey

NIKGOEACQPFNCK-UHFFFAOYSA-N

Compound name

5-[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-ethyl-1,2,4-oxadiazole

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]+	497.09642	221.2
[M+Na]+	519.07836	236.0
[M-H]-	495.08186	229.8
[M+NH4]+	514.12296	229.8
[M+K]+	535.05230	226.3
[M+H-H2O]+	479.08640	205.8
[M+HCOO]-	541.08734	222.7
[M+CH3COO]-	555.10299	228.2
[M+Na-2H]-	517.06381	207.4
[M]+	496.08859	223.2
[M]-	496.08969	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.09642

221.2

[M+Na]+

519.07836

236.0

[M-H]-

495.08186

229.8

[M+NH4]+

514.12296

229.8

[M+K]+

535.05230

226.3

[M+H-H2O]+

479.08640

205.8

[M+HCOO]-

541.08734

222.7

[M+CH3COO]-

555.10299

228.2

[M+Na-2H]-

517.06381

207.4

[M]+

496.08859

223.2

[M]-

496.08969

223.2

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

Pyrazole derivative 25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe