PubChemLite - 618071-78-6 (C25H20FN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CN=CC=C4)/O)F

InChI

InChI=1S/C25H20FN3O5S/c1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15/h4-9,11-12,19,30H,1,10H2,2-3H3/b20-18+

InChIKey

ARPYCGVMDUIHJQ-CZIZESTLSA-N

Compound name

prop-2-enyl 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]+	494.11806	216.5
[M+Na]+	516.10000	225.2
[M-H]-	492.10350	224.8
[M+NH4]+	511.14460	223.1
[M+K]+	532.07394	218.3
[M+H-H2O]+	476.10804	207.3
[M+HCOO]-	538.10898	227.1
[M+CH3COO]-	552.12463	236.0
[M+Na-2H]-	514.08545	206.1
[M]+	493.11023	219.9
[M]-	493.11133	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11806

216.5

[M+Na]+

516.10000

225.2

[M-H]-

492.10350

224.8

[M+NH4]+

511.14460

223.1

[M+K]+

532.07394

218.3

[M+H-H2O]+

476.10804

207.3

[M+HCOO]-

538.10898

227.1

[M+CH3COO]-

552.12463

236.0

[M+Na-2H]-

514.08545

206.1

[M]+

493.11023

219.9

[M]-

493.11133

219.9

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

618071-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe