PubChemLite - 1010865-12-9 (C22H16ClN3O3S2)

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)CCC(=O)O

InChI

InChI=1S/C22H16ClN3O3S2/c23-16-8-6-14(7-9-16)20-15(13-26(24-20)17-4-2-1-3-5-17)12-18-21(29)25(22(30)31-18)11-10-19(27)28/h1-9,12-13H,10-11H2,(H,27,28)/b18-12-

InChIKey

RDUVWTFQUMZLIG-PDGQHHTCSA-N

Compound name

3-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

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]+	470.03945	209.5
[M+Na]+	492.02139	219.9
[M-H]-	468.02489	218.6
[M+NH4]+	487.06599	218.8
[M+K]+	507.99533	210.7
[M+H-H2O]+	452.02943	202.8
[M+HCOO]-	514.03037	213.6
[M+CH3COO]-	528.04602	217.8
[M+Na-2H]-	490.00684	201.2
[M]+	469.03162	213.9
[M]-	469.03272	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.03945

209.5

[M+Na]+

492.02139

219.9

[M-H]-

468.02489

218.6

[M+NH4]+

487.06599

218.8

[M+K]+

507.99533

210.7

[M+H-H2O]+

452.02943

202.8

[M+HCOO]-

514.03037

213.6

[M+CH3COO]-

528.04602

217.8

[M+Na-2H]-

490.00684

201.2

[M]+

469.03162

213.9

[M]-

469.03272

213.9

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

1010865-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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