PubChemLite - 623935-82-0 (C28H22ClN3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H22ClN3O3S2/c1-34-23-13-12-18(14-24(23)35-2)26-20(17-32(30-26)21-9-4-3-5-10-21)15-25-27(33)31(28(36)37-25)16-19-8-6-7-11-22(19)29/h3-15,17H,16H2,1-2H3/b25-15-

InChIKey

DHBCZJWCLAPAFK-MYYYXRDXSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	548.08638	231.7
[M+Na]+	570.06832	242.9
[M-H]-	546.07182	245.0
[M+NH4]+	565.11292	238.6
[M+K]+	586.04226	233.3
[M+H-H2O]+	530.07636	223.1
[M+HCOO]-	592.07730	237.4
[M+CH3COO]-	606.09295	239.5
[M+Na-2H]-	568.05377	222.5
[M]+	547.07855	239.1
[M]-	547.07965	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.08638

231.7

[M+Na]+

570.06832

242.9

[M-H]-

546.07182

245.0

[M+NH4]+

565.11292

238.6

[M+K]+

586.04226

233.3

[M+H-H2O]+

530.07636

223.1

[M+HCOO]-

592.07730

237.4

[M+CH3COO]-

606.09295

239.5

[M+Na-2H]-

568.05377

222.5

[M]+

547.07855

239.1

[M]-

547.07965

239.1

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

623935-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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