PubChemLite - 623935-70-6 (C26H21N3O4S2)

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=CO4)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H21N3O4S2/c1-31-21-11-10-17(13-22(21)32-2)24-18(15-29(27-24)19-7-4-3-5-8-19)14-23-25(30)28(26(34)35-23)16-20-9-6-12-33-20/h3-15H,16H2,1-2H3/b23-14-

InChIKey

SDLDPDWZHLQDAC-UCQKPKSFSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-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]+	504.10463	219.8
[M+Na]+	526.08657	232.0
[M-H]-	502.09007	235.4
[M+NH4]+	521.13117	228.5
[M+K]+	542.06051	226.0
[M+H-H2O]+	486.09461	213.8
[M+HCOO]-	548.09555	233.0
[M+CH3COO]-	562.11120	229.8
[M+Na-2H]-	524.07202	210.9
[M]+	503.09680	228.7
[M]-	503.09790	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10463

219.8

[M+Na]+

526.08657

232.0

[M-H]-

502.09007

235.4

[M+NH4]+

521.13117

228.5

[M+K]+

542.06051

226.0

[M+H-H2O]+

486.09461

213.8

[M+HCOO]-

548.09555

233.0

[M+CH3COO]-

562.11120

229.8

[M+Na-2H]-

524.07202

210.9

[M]+

503.09680

228.7

[M]-

503.09790

228.7

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

623935-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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