PubChemLite - 623940-53-4 (C29H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)C

InChI

InChI=1S/C29H31N3O2S2/c1-3-4-16-34-25-15-14-21(17-20(25)2)27-22(19-31(30-27)23-10-6-5-7-11-23)18-26-28(33)32(29(35)36-26)24-12-8-9-13-24/h5-7,10-11,14-15,17-19,24H,3-4,8-9,12-13,16H2,1-2H3/b26-18-

InChIKey

XLGCUEIKTLIHBH-ITYLOYPMSA-N

Compound name

(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-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]+	518.19308	227.0
[M+Na]+	540.17502	235.3
[M-H]-	516.17852	239.9
[M+NH4]+	535.21962	236.3
[M+K]+	556.14896	227.1
[M+H-H2O]+	500.18306	219.8
[M+HCOO]-	562.18400	235.5
[M+CH3COO]-	576.19965	234.5
[M+Na-2H]-	538.16047	213.7
[M]+	517.18525	230.0
[M]-	517.18635	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.19308

227.0

[M+Na]+

540.17502

235.3

[M-H]-

516.17852

239.9

[M+NH4]+

535.21962

236.3

[M+K]+

556.14896

227.1

[M+H-H2O]+

500.18306

219.8

[M+HCOO]-

562.18400

235.5

[M+CH3COO]-

576.19965

234.5

[M+Na-2H]-

538.16047

213.7

[M]+

517.18525

230.0

[M]-

517.18635

230.0

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

623940-53-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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