PubChemLite - 617698-03-0 (C24H18BrFN2O5S)

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)Br)/O)F

InChI

InChI=1S/C24H18BrFN2O5S/c1-11-4-5-14(10-16(11)26)19(29)17-18(13-6-8-15(25)9-7-13)28(22(31)20(17)30)24-27-12(2)21(34-24)23(32)33-3/h4-10,18,29H,1-3H3/b19-17+

InChIKey

ZFVPXXWDWXDNIX-HTXNQAPBSA-N

Compound name

methyl 2-[(3E)-2-(4-bromophenyl)-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]+	545.01768	212.4
[M+Na]+	566.99962	224.5
[M-H]-	543.00312	224.5
[M+NH4]+	562.04422	223.1
[M+K]+	582.97356	211.9
[M+H-H2O]+	527.00766	211.2
[M+HCOO]-	589.00860	222.9
[M+CH3COO]-	603.02425	238.6
[M+Na-2H]-	564.98507	204.4
[M]+	544.00985	234.4
[M]-	544.01095	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.01768

212.4

[M+Na]+

566.99962

224.5

[M-H]-

543.00312

224.5

[M+NH4]+

562.04422

223.1

[M+K]+

582.97356

211.9

[M+H-H2O]+

527.00766

211.2

[M+HCOO]-

589.00860

222.9

[M+CH3COO]-

603.02425

238.6

[M+Na-2H]-

564.98507

204.4

[M]+

544.00985

234.4

[M]-

544.01095

234.4

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

617698-03-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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