PubChemLite - 624724-41-0 (C27H19Cl2N3O2S2)

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)Cl

InChI

InChI=1S/C27H19Cl2N3O2S2/c1-34-23-12-11-17(13-22(23)29)25-19(16-32(30-25)20-8-3-2-4-9-20)14-24-26(33)31(27(35)36-24)15-18-7-5-6-10-21(18)28/h2-14,16H,15H2,1H3/b24-14-

InChIKey

KEPGYQYCAVMLLS-OYKKKHCWSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(2-chlorophenyl)methyl]-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]+	552.03688	231.2
[M+Na]+	574.01882	243.2
[M-H]-	550.02232	243.8
[M+NH4]+	569.06342	238.6
[M+K]+	589.99276	232.9
[M+H-H2O]+	534.02686	222.8
[M+HCOO]-	596.02780	232.0
[M+CH3COO]-	610.04345	238.7
[M+Na-2H]-	572.00427	221.3
[M]+	551.02905	238.0
[M]-	551.03015	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.03688

231.2

[M+Na]+

574.01882

243.2

[M-H]-

550.02232

243.8

[M+NH4]+

569.06342

238.6

[M+K]+

589.99276

232.9

[M+H-H2O]+

534.02686

222.8

[M+HCOO]-

596.02780

232.0

[M+CH3COO]-

610.04345

238.7

[M+Na-2H]-

572.00427

221.3

[M]+

551.02905

238.0

[M]-

551.03015

238.0

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

624724-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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