PubChemLite - Pyrazole derivative 24 (C22H20Cl2N4OS)

Structural Information

Molecular Formula

SMILES

C/C=C/C1=CC=C(S1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C4=NC(=NO4)C(C)C)C

InChI

InChI=1S/C22H20Cl2N4OS/c1-5-6-15-8-10-18(30-15)20-13(4)19(22-25-21(12(2)3)27-29-22)26-28(20)17-9-7-14(23)11-16(17)24/h5-12H,1-4H3/b6-5+

InChIKey

WDHLKRONMIKUBC-AATRIKPKSA-N

Compound name

5-[1-(2,4-dichlorophenyl)-4-methyl-5-[5-[(E)-prop-1-enyl]thiophen-2-yl]pyrazol-3-yl]-3-propan-2-yl-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]+	459.08078	211.0
[M+Na]+	481.06272	225.1
[M-H]-	457.06622	222.0
[M+NH4]+	476.10732	221.6
[M+K]+	497.03666	218.0
[M+H-H2O]+	441.07076	202.8
[M+HCOO]-	503.07170	217.9
[M+CH3COO]-	517.08735	221.3
[M+Na-2H]-	479.04817	201.1
[M]+	458.07295	222.3
[M]-	458.07405	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.08078

211.0

[M+Na]+

481.06272

225.1

[M-H]-

457.06622

222.0

[M+NH4]+

476.10732

221.6

[M+K]+

497.03666

218.0

[M+H-H2O]+

441.07076

202.8

[M+HCOO]-

503.07170

217.9

[M+CH3COO]-

517.08735

221.3

[M+Na-2H]-

479.04817

201.1

[M]+

458.07295

222.3

[M]-

458.07405

222.3

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

Pyrazole derivative 24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe