PubChemLite - Acetic acid, (pyrazinyloxy)-, [(2z)-3-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)-2(3h)-thiazolylidene]hydrazide (C22H17ClN6O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CS/C(=N\NC(=O)COC3=NC=CN=C3)/N2C4=C(C=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H17ClN6O5S/c1-33-16-5-2-14(3-6-16)19-13-35-22(27-26-20(30)12-34-21-11-24-8-9-25-21)28(19)17-7-4-15(23)10-18(17)29(31)32/h2-11,13H,12H2,1H3,(H,26,30)/b27-22-

InChIKey

UREHWWINBKSULJ-QYQHSDTDSA-N

Compound name

N-[(Z)-[3-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)-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]+	513.07424	214.6
[M+Na]+	535.05618	219.9
[M-H]-	511.05968	225.4
[M+NH4]+	530.10078	218.0
[M+K]+	551.03012	209.8
[M+H-H2O]+	495.06422	207.0
[M+HCOO]-	557.06516	229.8
[M+CH3COO]-	571.08081	236.2
[M+Na-2H]-	533.04163	218.7
[M]+	512.06641	219.5
[M]-	512.06751	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.07424

214.6

[M+Na]+

535.05618

219.9

[M-H]-

511.05968

225.4

[M+NH4]+

530.10078

218.0

[M+K]+

551.03012

209.8

[M+H-H2O]+

495.06422

207.0

[M+HCOO]-

557.06516

229.8

[M+CH3COO]-

571.08081

236.2

[M+Na-2H]-

533.04163

218.7

[M]+

512.06641

219.5

[M]-

512.06751

219.5

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-methoxyphenyl)-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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