PubChemLite - Mls000568325 (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	197.3
[M+Na]+	447.07652	210.8
[M+NH4]+	442.12112	203.5
[M+K]+	463.05046	206.9
[M-H]-	423.08002	203.1
[M+Na-2H]-	445.06197	206.1
[M]+	424.08675	201.4
[M]-	424.08785	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09458

197.3

[M+Na]+

447.07652

210.8

[M+NH4]+

442.12112

203.5

[M+K]+

463.05046

206.9

[M-H]-

423.08002

203.1

[M+Na-2H]-

445.06197

206.1

[M]+

424.08675

201.4

[M]-

424.08785

201.4

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

Mls000568325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe