PubChemLite - 623935-49-9 (C24H20ClN3OS2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C24H20ClN3OS2/c25-18-12-10-16(11-13-18)22-17(15-27(26-22)19-6-2-1-3-7-19)14-21-23(29)28(24(30)31-21)20-8-4-5-9-20/h1-3,6-7,10-15,20H,4-5,8-9H2/b21-14-

InChIKey

ARYFNQHFQVZEKF-STZFKDTASA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-cyclopentyl-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]+	466.08092	214.4
[M+Na]+	488.06286	225.3
[M-H]-	464.06636	227.8
[M+NH4]+	483.10746	226.6
[M+K]+	504.03680	216.5
[M+H-H2O]+	448.07090	207.6
[M+HCOO]-	510.07184	219.8
[M+CH3COO]-	524.08749	223.3
[M+Na-2H]-	486.04831	202.5
[M]+	465.07309	216.2
[M]-	465.07419	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.08092

214.4

[M+Na]+

488.06286

225.3

[M-H]-

464.06636

227.8

[M+NH4]+

483.10746

226.6

[M+K]+

504.03680

216.5

[M+H-H2O]+

448.07090

207.6

[M+HCOO]-

510.07184

219.8

[M+CH3COO]-

524.08749

223.3

[M+Na-2H]-

486.04831

202.5

[M]+

465.07309

216.2

[M]-

465.07419

216.2

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

623935-49-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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