PubChemLite - 3-(5-chloro-2-thienyl)-n'-[(e)-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)methylidene]-1h-pyrazole-5-carbohydrazide (C20H17ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/NC(=O)C3=NNC(=C3)C4=CC=C(S4)Cl

InChI

InChI=1S/C20H17ClN6OS/c1-12-15(13(2)27(26-12)14-6-4-3-5-7-14)11-22-25-20(28)17-10-16(23-24-17)18-8-9-19(21)29-18/h3-11H,1-2H3,(H,23,24)(H,25,28)/b22-11+

InChIKey

XHTIDIACWSSMPW-SSDVNMTOSA-N

Compound name

5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-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]+	425.09458	200.1
[M+Na]+	447.07652	211.6
[M-H]-	423.08002	211.2
[M+NH4]+	442.12112	211.7
[M+K]+	463.05046	204.1
[M+H-H2O]+	407.08456	191.0
[M+HCOO]-	469.08550	216.1
[M+CH3COO]-	483.10115	210.6
[M+Na-2H]-	445.06197	195.8
[M]+	424.08675	207.0
[M]-	424.08785	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09458

200.1

[M+Na]+

447.07652

211.6

[M-H]-

423.08002

211.2

[M+NH4]+

442.12112

211.7

[M+K]+

463.05046

204.1

[M+H-H2O]+

407.08456

191.0

[M+HCOO]-

469.08550

216.1

[M+CH3COO]-

483.10115

210.6

[M+Na-2H]-

445.06197

195.8

[M]+

424.08675

207.0

[M]-

424.08785

207.0

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

3-(5-chloro-2-thienyl)-n'-[(e)-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)methylidene]-1h-pyrazole-5-carbohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe