PubChemLite - 623935-99-9 (C26H17Cl2N3OS2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5Cl

InChI

InChI=1S/C26H17Cl2N3OS2/c27-20-12-10-17(11-13-20)24-19(16-31(29-24)21-7-2-1-3-8-21)14-23-25(32)30(26(33)34-23)15-18-6-4-5-9-22(18)28/h1-14,16H,15H2/b23-14-

InChIKey

YGTLMLAZCGAZOI-UCQKPKSFSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-chlorophenyl)-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]+	522.02628	224.5
[M+Na]+	544.00822	236.8
[M-H]-	520.01172	237.0
[M+NH4]+	539.05282	233.0
[M+K]+	559.98216	225.9
[M+H-H2O]+	504.01626	216.1
[M+HCOO]-	566.01720	225.5
[M+CH3COO]-	580.03285	232.4
[M+Na-2H]-	541.99367	215.2
[M]+	521.01845	229.4
[M]-	521.01955	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.02628

224.5

[M+Na]+

544.00822

236.8

[M-H]-

520.01172

237.0

[M+NH4]+

539.05282

233.0

[M+K]+

559.98216

225.9

[M+H-H2O]+

504.01626

216.1

[M+HCOO]-

566.01720

225.5

[M+CH3COO]-

580.03285

232.4

[M+Na-2H]-

541.99367

215.2

[M]+

521.01845

229.4

[M]-

521.01955

229.4

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

623935-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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