PubChemLite - 623935-53-5 (C27H20ClN3OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H20ClN3OS2/c1-18(19-8-4-2-5-9-19)31-26(32)24(34-27(31)33)16-21-17-30(23-10-6-3-7-11-23)29-25(21)20-12-14-22(28)15-13-20/h2-18H,1H3/b24-16-

InChIKey

GSNAYIMIJCJJON-JLPGSUDCSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-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]+	502.08092	220.6
[M+Na]+	524.06286	231.4
[M-H]-	500.06636	233.5
[M+NH4]+	519.10746	229.1
[M+K]+	540.03680	221.0
[M+H-H2O]+	484.07090	212.1
[M+HCOO]-	546.07184	225.4
[M+CH3COO]-	560.08749	228.7
[M+Na-2H]-	522.04831	211.6
[M]+	501.07309	224.0
[M]-	501.07419	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.08092

220.6

[M+Na]+

524.06286

231.4

[M-H]-

500.06636

233.5

[M+NH4]+

519.10746

229.1

[M+K]+

540.03680

221.0

[M+H-H2O]+

484.07090

212.1

[M+HCOO]-

546.07184

225.4

[M+CH3COO]-

560.08749

228.7

[M+Na-2H]-

522.04831

211.6

[M]+

501.07309

224.0

[M]-

501.07419

224.0

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

623935-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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