PubChemLite - 617698-08-5 (C25H20ClFN2O5S)

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)C

InChI

InChI=1S/C25H20ClFN2O5S/c1-4-34-24(33)22-13(3)28-25(35-22)29-19(14-7-9-16(26)10-8-14)18(21(31)23(29)32)20(30)15-6-5-12(2)17(27)11-15/h5-11,19,30H,4H2,1-3H3/b20-18+

InChIKey

SGSPWCJMRCWGQD-CZIZESTLSA-N

Compound name

ethyl 2-[(3E)-2-(4-chlorophenyl)-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]+	515.08382	219.6
[M+Na]+	537.06576	229.4
[M-H]-	513.06926	229.5
[M+NH4]+	532.11036	228.1
[M+K]+	553.03970	222.3
[M+H-H2O]+	497.07380	211.8
[M+HCOO]-	559.07474	226.8
[M+CH3COO]-	573.09039	238.6
[M+Na-2H]-	535.05121	208.4
[M]+	514.07599	226.0
[M]-	514.07709	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.08382

219.6

[M+Na]+

537.06576

229.4

[M-H]-

513.06926

229.5

[M+NH4]+

532.11036

228.1

[M+K]+

553.03970

222.3

[M+H-H2O]+

497.07380

211.8

[M+HCOO]-

559.07474

226.8

[M+CH3COO]-

573.09039

238.6

[M+Na-2H]-

535.05121

208.4

[M]+

514.07599

226.0

[M]-

514.07709

226.0

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

617698-08-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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