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]+	497.096416	221.2
[M+Na]+	519.078358	236.0
[M-H]-	495.081864	229.8
[M+NH4]+	514.122963	229.8
[M+K]+	535.052298	226.3
[M+H-H2O]+	479.086400	205.8
[M+HCOO]-	541.087341	222.7
[M+CH3COO]-	555.102991	228.2
[M+Na-2H]-	517.063806	207.4
[M]+	496.08859142	223.2
[M]-	496.08968858	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.096416

221.2

[M+Na]+

519.078358

236.0

[M-H]-

495.081864

229.8

[M+NH4]+

514.122963

229.8

[M+K]+

535.052298

226.3

[M+H-H2O]+

479.086400

205.8

[M+HCOO]-

541.087341

222.7

[M+CH3COO]-

555.102991

228.2

[M+Na-2H]-

517.063806

207.4

[M]+

496.08859142

223.2

[M]-

496.08968858

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