PubChemLite - 623936-16-3 (C23H20FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C23H20FN3OS2/c1-3-11-26-22(28)20(30-23(26)29)13-17-14-27(18-7-5-4-6-8-18)25-21(17)16-10-9-15(2)19(24)12-16/h4-10,12-14H,3,11H2,1-2H3/b20-13-

InChIKey

SISSPFMWCRUHQM-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-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]+	438.11046	203.3
[M+Na]+	460.09240	215.2
[M-H]-	436.09590	212.4
[M+NH4]+	455.13700	214.5
[M+K]+	476.06634	205.5
[M+H-H2O]+	420.10044	194.9
[M+HCOO]-	482.10138	212.6
[M+CH3COO]-	496.11703	212.7
[M+Na-2H]-	458.07785	194.1
[M]+	437.10263	206.0
[M]-	437.10373	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11046

203.3

[M+Na]+

460.09240

215.2

[M-H]-

436.09590

212.4

[M+NH4]+

455.13700

214.5

[M+K]+

476.06634

205.5

[M+H-H2O]+

420.10044

194.9

[M+HCOO]-

482.10138

212.6

[M+CH3COO]-

496.11703

212.7

[M+Na-2H]-

458.07785

194.1

[M]+

437.10263

206.0

[M]-

437.10373

206.0

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

623936-16-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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