PubChemLite - 618072-69-8 (C28H25FN2O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC=C)C

InChI

InChI=1S/C28H25FN2O5S/c1-5-13-36-27(35)25-16(4)30-28(37-25)31-22(18-11-8-17(6-2)9-12-18)21(24(33)26(31)34)23(32)19-10-7-15(3)20(29)14-19/h5,7-12,14,22,32H,1,6,13H2,2-4H3/b23-21+

InChIKey

HEKAHEUNILSLSF-XTQSDGFTSA-N

Compound name

prop-2-enyl 2-[(3E)-2-(4-ethylphenyl)-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]+	521.15413	225.1
[M+Na]+	543.13607	233.1
[M-H]-	519.13957	234.3
[M+NH4]+	538.18067	232.2
[M+K]+	559.11001	226.0
[M+H-H2O]+	503.14411	216.4
[M+HCOO]-	565.14505	235.9
[M+CH3COO]-	579.16070	243.2
[M+Na-2H]-	541.12152	212.8
[M]+	520.14630	229.4
[M]-	520.14740	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15413

225.1

[M+Na]+

543.13607

233.1

[M-H]-

519.13957

234.3

[M+NH4]+

538.18067

232.2

[M+K]+

559.11001

226.0

[M+H-H2O]+

503.14411

216.4

[M+HCOO]-

565.14505

235.9

[M+CH3COO]-

579.16070

243.2

[M+Na-2H]-

541.12152

212.8

[M]+

520.14630

229.4

[M]-

520.14740

229.4

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

618072-69-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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