PubChemLite - 624724-35-2 (C25H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)Cl

InChI

InChI=1S/C25H22ClN3O2S2/c1-31-21-12-11-16(13-20(21)26)23-17(15-28(27-23)18-7-3-2-4-8-18)14-22-24(30)29(25(32)33-22)19-9-5-6-10-19/h2-4,7-8,11-15,19H,5-6,9-10H2,1H3/b22-14-

InChIKey

JQHZXLSVOJGAEU-HMAPJEAMSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-cyclopentyl-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]+	496.09148	221.3
[M+Na]+	518.07342	231.9
[M-H]-	494.07692	234.9
[M+NH4]+	513.11802	232.3
[M+K]+	534.04736	223.6
[M+H-H2O]+	478.08146	214.7
[M+HCOO]-	540.08240	226.4
[M+CH3COO]-	554.09805	229.8
[M+Na-2H]-	516.05887	208.9
[M]+	495.08365	225.0
[M]-	495.08475	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09148

221.3

[M+Na]+

518.07342

231.9

[M-H]-

494.07692

234.9

[M+NH4]+

513.11802

232.3

[M+K]+

534.04736

223.6

[M+H-H2O]+

478.08146

214.7

[M+HCOO]-

540.08240

226.4

[M+CH3COO]-

554.09805

229.8

[M+Na-2H]-

516.05887

208.9

[M]+

495.08365

225.0

[M]-

495.08475

225.0

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

624724-35-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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