PubChemLite - 623936-23-2 (C29H23ClFN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C29H23ClFN3O2S2/c1-2-14-36-25-13-12-19(15-24(25)31)27-21(18-34(32-27)22-9-4-3-5-10-22)16-26-28(35)33(29(37)38-26)17-20-8-6-7-11-23(20)30/h3-13,15-16,18H,2,14,17H2,1H3/b26-16-

InChIKey

NLWRFRGTXTXHJY-QQXSKIMKSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(3-fluoro-4-propoxyphenyl)-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]+	564.09773	234.6
[M+Na]+	586.07967	245.7
[M-H]-	562.08317	246.2
[M+NH4]+	581.12427	240.9
[M+K]+	602.05361	234.7
[M+H-H2O]+	546.08771	224.8
[M+HCOO]-	608.08865	238.7
[M+CH3COO]-	622.10430	241.6
[M+Na-2H]-	584.06512	224.0
[M]+	563.08990	240.2
[M]-	563.09100	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.09773

234.6

[M+Na]+

586.07967

245.7

[M-H]-

562.08317

246.2

[M+NH4]+

581.12427

240.9

[M+K]+

602.05361

234.7

[M+H-H2O]+

546.08771

224.8

[M+HCOO]-

608.08865

238.7

[M+CH3COO]-

622.10430

241.6

[M+Na-2H]-

584.06512

224.0

[M]+

563.08990

240.2

[M]-

563.09100

240.2

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

623936-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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