PubChemLite - 623935-90-0 (C26H25N3O3S2)

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)OC

InChI

InChI=1S/C26H25N3O3S2/c1-31-21-13-12-17(14-22(21)32-2)24-18(16-28(27-24)19-8-4-3-5-9-19)15-23-25(30)29(26(33)34-23)20-10-6-7-11-20/h3-5,8-9,12-16,20H,6-7,10-11H2,1-2H3/b23-15-

InChIKey

XYTGIHCHYXQOHN-HAHDFKILSA-N

Compound name

(5Z)-3-cyclopentyl-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]+	492.14101	218.7
[M+Na]+	514.12295	228.0
[M-H]-	490.12645	232.2
[M+NH4]+	509.16755	228.9
[M+K]+	530.09689	221.0
[M+H-H2O]+	474.13099	212.1
[M+HCOO]-	536.13193	228.3
[M+CH3COO]-	550.14758	227.2
[M+Na-2H]-	512.10840	207.0
[M]+	491.13318	222.2
[M]-	491.13428	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.14101

218.7

[M+Na]+

514.12295

228.0

[M-H]-

490.12645

232.2

[M+NH4]+

509.16755

228.9

[M+K]+

530.09689

221.0

[M+H-H2O]+

474.13099

212.1

[M+HCOO]-

536.13193

228.3

[M+CH3COO]-

550.14758

227.2

[M+Na-2H]-

512.10840

207.0

[M]+

491.13318

222.2

[M]-

491.13428

222.2

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

623935-90-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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