PubChemLite - Acetic acid, (pyrazinyloxy)-, [(2z)-3-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)-2(3h)-thiazolylidene]hydrazide (C21H14Cl2N6O4S)

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-])Cl

InChI

InChI=1S/C21H14Cl2N6O4S/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

DWUCTFWGAXHVIJ-MEFGMAGPSA-N

Compound name

N-[(Z)-[3-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)-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]+	517.02474	214.1
[M+Na]+	539.00668	220.1
[M-H]-	515.01018	224.1
[M+NH4]+	534.05128	218.1
[M+K]+	554.98062	209.3
[M+H-H2O]+	499.01472	207.3
[M+HCOO]-	561.01566	224.4
[M+CH3COO]-	575.03131	234.8
[M+Na-2H]-	536.99213	217.2
[M]+	516.01691	218.9
[M]-	516.01801	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.02474

214.1

[M+Na]+

539.00668

220.1

[M-H]-

515.01018

224.1

[M+NH4]+

534.05128

218.1

[M+K]+

554.98062

209.3

[M+H-H2O]+

499.01472

207.3

[M+HCOO]-

561.01566

224.4

[M+CH3COO]-

575.03131

234.8

[M+Na-2H]-

536.99213

217.2

[M]+

516.01691

218.9

[M]-

516.01801

218.9

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

Acetic acid, (pyrazinyloxy)-, [(2z)-3-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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