PubChemLite - Acetic acid, (pyrazinyloxy)-, [(2z)-4-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2(3h)-thiazolylidene]hydrazide (C21H14BrCl2N5O2S)

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)Cl)Br

InChI

InChI=1S/C21H14BrCl2N5O2S/c22-14-3-1-13(2-4-14)18-12-32-21(29(18)17-6-5-15(23)9-16(17)24)28-27-19(30)11-31-20-10-25-7-8-26-20/h1-10,12H,11H2,(H,27,30)/b28-21-

InChIKey

BXINSZFTKYEIKF-HFTWOUSFSA-N

Compound name

N-[(Z)-[4-(4-bromophenyl)-3-(2,4-dichlorophenyl)-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]+	549.95018	200.8
[M+Na]+	571.93212	214.0
[M-H]-	547.93562	213.5
[M+NH4]+	566.97672	210.0
[M+K]+	587.90606	198.9
[M+H-H2O]+	531.94016	197.4
[M+HCOO]-	593.94110	209.3
[M+CH3COO]-	607.95675	211.8
[M+Na-2H]-	569.91757	203.5
[M]+	548.94235	226.1
[M]-	548.94345	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.95018

200.8

[M+Na]+

571.93212

214.0

[M-H]-

547.93562

213.5

[M+NH4]+

566.97672

210.0

[M+K]+

587.90606

198.9

[M+H-H2O]+

531.94016

197.4

[M+HCOO]-

593.94110

209.3

[M+CH3COO]-

607.95675

211.8

[M+Na-2H]-

569.91757

203.5

[M]+

548.94235

226.1

[M]-

548.94345

226.1

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)-4-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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