PubChemLite - Acetic acid, (pyrazinyloxy)-, [(2z)-3-(4-chloro-2-nitrophenyl)-4-(4-hydroxyphenyl)-2(3h)-thiazolylidene]hydrazide (C21H15ClN6O5S)

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-])O

InChI

InChI=1S/C21H15ClN6O5S/c22-14-3-6-16(17(9-14)28(31)32)27-18(13-1-4-15(29)5-2-13)12-34-21(27)26-25-19(30)11-33-20-10-23-7-8-24-20/h1-10,12,29H,11H2,(H,25,30)/b26-21-

InChIKey

LESSBPUSSWTHLY-QLYXXIJNSA-N

Compound name

N-[(Z)-[3-(4-chloro-2-nitrophenyl)-4-(4-hydroxyphenyl)-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]+	499.05861	208.6
[M+Na]+	521.04055	213.9
[M-H]-	497.04405	218.4
[M+NH4]+	516.08515	212.0
[M+K]+	537.01449	203.3
[M+H-H2O]+	481.04859	201.7
[M+HCOO]-	543.04953	222.8
[M+CH3COO]-	557.06518	231.2
[M+Na-2H]-	519.02600	213.1
[M]+	498.05078	211.7
[M]-	498.05188	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.05861

208.6

[M+Na]+

521.04055

213.9

[M-H]-

497.04405

218.4

[M+NH4]+

516.08515

212.0

[M+K]+

537.01449

203.3

[M+H-H2O]+

481.04859

201.7

[M+HCOO]-

543.04953

222.8

[M+CH3COO]-

557.06518

231.2

[M+Na-2H]-

519.02600

213.1

[M]+

498.05078

211.7

[M]-

498.05188

211.7

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)-3-(4-chloro-2-nitrophenyl)-4-(4-hydroxyphenyl)-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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