PubChemLite - 623936-15-2 (C27H19ClFN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)C5=CC=CC=C5)F

InChI

InChI=1S/C27H19ClFN3OS2/c1-17-11-12-18(13-23(17)29)25-20(16-32(30-25)21-8-3-2-4-9-21)14-24-26(33)31(27(34)35-24)15-19-7-5-6-10-22(19)28/h2-14,16H,15H2,1H3/b24-14-

InChIKey

MMQOFGBWRSRTLY-OYKKKHCWSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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]+	520.07148	224.2
[M+Na]+	542.05342	236.9
[M-H]-	518.05692	236.3
[M+NH4]+	537.09802	232.5
[M+K]+	558.02736	225.4
[M+H-H2O]+	502.06146	215.0
[M+HCOO]-	564.06240	228.9
[M+CH3COO]-	578.07805	232.4
[M+Na-2H]-	540.03887	214.1
[M]+	519.06365	228.1
[M]-	519.06475	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.07148

224.2

[M+Na]+

542.05342

236.9

[M-H]-

518.05692

236.3

[M+NH4]+

537.09802

232.5

[M+K]+

558.02736

225.4

[M+H-H2O]+

502.06146

215.0

[M+HCOO]-

564.06240

228.9

[M+CH3COO]-

578.07805

232.4

[M+Na-2H]-

540.03887

214.1

[M]+

519.06365

228.1

[M]-

519.06475

228.1

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

623936-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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