PubChemLite - 617698-00-7 (C25H19Cl2FN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC(=C(C=C4)Cl)Cl)C

InChI

InChI=1S/C25H19Cl2FN2O5S/c1-4-35-24(34)22-12(3)29-25(36-22)30-19(13-7-8-15(26)16(27)9-13)18(21(32)23(30)33)20(31)14-6-5-11(2)17(28)10-14/h5-10,19,31H,4H2,1-3H3/b20-18+

InChIKey

MBXOVVZABYYPQJ-CZIZESTLSA-N

Compound name

ethyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	549.04488	224.2
[M+Na]+	571.02682	234.9
[M-H]-	547.03032	233.8
[M+NH4]+	566.07142	232.2
[M+K]+	587.00076	227.4
[M+H-H2O]+	531.03486	217.1
[M+HCOO]-	593.03580	226.5
[M+CH3COO]-	607.05145	243.3
[M+Na-2H]-	569.01227	212.1
[M]+	548.03705	232.3
[M]-	548.03815	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.04488

224.2

[M+Na]+

571.02682

234.9

[M-H]-

547.03032

233.8

[M+NH4]+

566.07142

232.2

[M+K]+

587.00076

227.4

[M+H-H2O]+

531.03486

217.1

[M+HCOO]-

593.03580

226.5

[M+CH3COO]-

607.05145

243.3

[M+Na-2H]-

569.01227

212.1

[M]+

548.03705

232.3

[M]-

548.03815

232.3

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

617698-00-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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