PubChemLite - 624724-01-2 (C27H19ClFN3O2S2)

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=C(C=C4)F)C5=CC=CC=C5)Cl

InChI

InChI=1S/C27H19ClFN3O2S2/c1-34-23-12-9-18(13-22(23)28)25-19(16-32(30-25)21-5-3-2-4-6-21)14-24-26(33)31(27(35)36-24)15-17-7-10-20(29)11-8-17/h2-14,16H,15H2,1H3/b24-14-

InChIKey

UQSPLOLPTMJGDP-OYKKKHCWSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)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]+	536.06642	227.1
[M+Na]+	558.04836	239.2
[M-H]-	534.05186	239.1
[M+NH4]+	553.09296	234.5
[M+K]+	574.02230	228.5
[M+H-H2O]+	518.05640	217.8
[M+HCOO]-	580.05734	231.9
[M+CH3COO]-	594.07299	235.0
[M+Na-2H]-	556.03381	217.3
[M]+	535.05859	232.2
[M]-	535.05969	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.06642

227.1

[M+Na]+

558.04836

239.2

[M-H]-

534.05186

239.1

[M+NH4]+

553.09296

234.5

[M+K]+

574.02230

228.5

[M+H-H2O]+

518.05640

217.8

[M+HCOO]-

580.05734

231.9

[M+CH3COO]-

594.07299

235.0

[M+Na-2H]-

556.03381

217.3

[M]+

535.05859

232.2

[M]-

535.05969

232.2

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

624724-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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