PubChemLite - Acetic acid, (pyrazinyloxy)-, [(2z)-4-(4-bromophenyl)-3-(4-chlorophenyl)-2(3h)-thiazolylidene]hydrazide (C21H15BrClN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15BrClN5O2S/c22-15-3-1-14(2-4-15)18-13-31-21(28(18)17-7-5-16(23)6-8-17)27-26-19(29)12-30-20-11-24-9-10-25-20/h1-11,13H,12H2,(H,26,29)/b27-21-

InChIKey

JEINEIOPFSGFKN-MEFGMAGPSA-N

Compound name

N-[(Z)-[4-(4-bromophenyl)-3-(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]+	515.98908	196.7
[M+Na]+	537.97102	208.8
[M-H]-	513.97452	209.8
[M+NH4]+	533.01562	206.4
[M+K]+	553.94496	194.2
[M+H-H2O]+	497.97906	193.0
[M+HCOO]-	559.98000	210.2
[M+CH3COO]-	573.99565	208.1
[M+Na-2H]-	535.95647	200.6
[M]+	514.98125	220.7
[M]-	514.98235	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.98908

196.7

[M+Na]+

537.97102

208.8

[M-H]-

513.97452

209.8

[M+NH4]+

533.01562

206.4

[M+K]+

553.94496

194.2

[M+H-H2O]+

497.97906

193.0

[M+HCOO]-

559.98000

210.2

[M+CH3COO]-

573.99565

208.1

[M+Na-2H]-

535.95647

200.6

[M]+

514.98125

220.7

[M]-

514.98235

220.7

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-(4-chlorophenyl)-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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