PubChemLite - 618072-71-2 (C24H20FN3O5S)

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=CN=CC=C4)C

InChI

InChI=1S/C24H20FN3O5S/c1-4-33-23(32)21-13(3)27-24(34-21)28-18(15-6-5-9-26-11-15)17(20(30)22(28)31)19(29)14-8-7-12(2)16(25)10-14/h5-11,18,29H,4H2,1-3H3/b19-17+

InChIKey

KECDQGHQDRKJEE-HTXNQAPBSA-N

Compound name

ethyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-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]+	482.11806	212.8
[M+Na]+	504.10000	221.7
[M-H]-	480.10350	221.3
[M+NH4]+	499.14460	220.1
[M+K]+	520.07394	215.6
[M+H-H2O]+	464.10804	203.8
[M+HCOO]-	526.10898	223.7
[M+CH3COO]-	540.12463	233.8
[M+Na-2H]-	502.08545	202.9
[M]+	481.11023	216.6
[M]-	481.11133	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.11806

212.8

[M+Na]+

504.10000

221.7

[M-H]-

480.10350

221.3

[M+NH4]+

499.14460

220.1

[M+K]+

520.07394

215.6

[M+H-H2O]+

464.10804

203.8

[M+HCOO]-

526.10898

223.7

[M+CH3COO]-

540.12463

233.8

[M+Na-2H]-

502.08545

202.9

[M]+

481.11023

216.6

[M]-

481.11133

216.6

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

618072-71-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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