PubChemLite - Chembl514073 (C21H14BrClN6O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CS/C(=N\NC(=O)COC3=NC=CN=C3)/N2C4=C(C=C(C=C4)Cl)[N+](=O)[O-])Br

InChI

InChI=1S/C21H14BrClN6O4S/c22-14-3-1-13(2-4-14)18-12-34-21(27-26-19(30)11-33-20-10-24-7-8-25-20)28(18)16-6-5-15(23)9-17(16)29(31)32/h1-10,12H,11H2,(H,26,30)/b27-21-

InChIKey

MSNZKZTZBFSTNP-MEFGMAGPSA-N

Compound name

N-[(Z)-[4-(4-bromophenyl)-3-(4-chloro-2-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide

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]+	560.97418	204.8
[M+Na]+	582.95612	213.5
[M-H]-	558.95962	217.6
[M+NH4]+	578.00072	211.1
[M+K]+	598.93006	195.9
[M+H-H2O]+	542.96416	204.1
[M+HCOO]-	604.96510	218.4
[M+CH3COO]-	618.98075	237.4
[M+Na-2H]-	580.94157	210.8
[M]+	559.96635	227.0
[M]-	559.96745	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.97418

204.8

[M+Na]+

582.95612

213.5

[M-H]-

558.95962

217.6

[M+NH4]+

578.00072

211.1

[M+K]+

598.93006

195.9

[M+H-H2O]+

542.96416

204.1

[M+HCOO]-

604.96510

218.4

[M+CH3COO]-

618.98075

237.4

[M+Na-2H]-

580.94157

210.8

[M]+

559.96635

227.0

[M]-

559.96745

227.0

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

Chembl514073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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