PubChemLite - 623936-01-6 (C26H17ClFN3OS2)

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=C(C=C5)F

InChI

InChI=1S/C26H17ClFN3OS2/c27-20-10-8-18(9-11-20)24-19(16-31(29-24)22-4-2-1-3-5-22)14-23-25(32)30(26(33)34-23)15-17-6-12-21(28)13-7-17/h1-14,16H,15H2/b23-14-

InChIKey

IUOQPKBQNZHALU-UCQKPKSFSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]-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]+	506.05583	219.9
[M+Na]+	528.03777	232.3
[M-H]-	504.04127	231.8
[M+NH4]+	523.08237	228.5
[M+K]+	544.01171	221.0
[M+H-H2O]+	488.04581	210.6
[M+HCOO]-	550.04675	225.0
[M+CH3COO]-	564.06240	228.2
[M+Na-2H]-	526.02322	210.8
[M]+	505.04800	223.1
[M]-	505.04910	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.05583

219.9

[M+Na]+

528.03777

232.3

[M-H]-

504.04127

231.8

[M+NH4]+

523.08237

228.5

[M+K]+

544.01171

221.0

[M+H-H2O]+

488.04581

210.6

[M+HCOO]-

550.04675

225.0

[M+CH3COO]-

564.06240

228.2

[M+Na-2H]-

526.02322

210.8

[M]+

505.04800

223.1

[M]-

505.04910

223.1

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

623936-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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