PubChemLite - 623934-77-0 (C27H20ClN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C27H20ClN3OS2/c1-18-7-9-19(10-8-18)16-30-26(32)24(34-27(30)33)15-21-17-31(23-5-3-2-4-6-23)29-25(21)20-11-13-22(28)14-12-20/h2-15,17H,16H2,1H3/b24-15-

InChIKey

WWJPPLABKKXIAF-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)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]+	502.08092	222.0
[M+Na]+	524.06286	234.0
[M-H]-	500.06636	235.1
[M+NH4]+	519.10746	230.9
[M+K]+	540.03680	223.0
[M+H-H2O]+	484.07090	213.5
[M+HCOO]-	546.07184	227.8
[M+CH3COO]-	560.08749	230.5
[M+Na-2H]-	522.04831	213.0
[M]+	501.07309	226.2
[M]-	501.07419	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.08092

222.0

[M+Na]+

524.06286

234.0

[M-H]-

500.06636

235.1

[M+NH4]+

519.10746

230.9

[M+K]+

540.03680

223.0

[M+H-H2O]+

484.07090

213.5

[M+HCOO]-

546.07184

227.8

[M+CH3COO]-

560.08749

230.5

[M+Na-2H]-

522.04831

213.0

[M]+

501.07309

226.2

[M]-

501.07419

226.2

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

623934-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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