617697-96-8 (C24H17Cl2FN2O5S)

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)OC)C)C4=CC(=C(C=C4)Cl)Cl)/O)F

InChI

InChI=1S/C24H17Cl2FN2O5S/c1-10-4-5-13(9-16(10)27)19(30)17-18(12-6-7-14(25)15(26)8-12)29(22(32)20(17)31)24-28-11(2)21(35-24)23(33)34-3/h4-9,18,30H,1-3H3/b19-17+

InChIKey

DAOROIGXMYOYGC-HTXNQAPBSA-N

Compound name

methyl 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]+	535.029176	220.0
[M+Na]+	557.011118	231.2
[M-H]-	533.014624	229.8
[M+NH4]+	552.055723	228.6
[M+K]+	572.985058	223.9
[M+H-H2O]+	517.019160	213.2
[M+HCOO]-	579.020101	222.7
[M+CH3COO]-	593.035751	240.6
[M+Na-2H]-	554.996566	208.4
[M]+	534.02135142	227.9
[M]-	534.02244858	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.029176

220.0

[M+Na]+

557.011118

231.2

[M-H]-

533.014624

229.8

[M+NH4]+

552.055723

228.6

[M+K]+

572.985058

223.9

[M+H-H2O]+

517.019160

213.2

[M+HCOO]-

579.020101

222.7

[M+CH3COO]-

593.035751

240.6

[M+Na-2H]-

554.996566

208.4

[M]+

534.02135142

227.9

[M]-

534.02244858

227.9

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

617697-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe