PubChemLite - 617697-98-0 (C24H18ClFN2O5S)

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)/O)F

InChI

InChI=1S/C24H18ClFN2O5S/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

DRYRDYAZJQMHEN-HTXNQAPBSA-N

Compound name

methyl 2-[(3E)-2-(4-chlorophenyl)-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]+	501.06818	215.4
[M+Na]+	523.05012	225.7
[M-H]-	499.05362	225.5
[M+NH4]+	518.09472	224.5
[M+K]+	539.02406	218.8
[M+H-H2O]+	483.05816	207.8
[M+HCOO]-	545.05910	223.0
[M+CH3COO]-	559.07475	235.8
[M+Na-2H]-	521.03557	204.7
[M]+	500.06035	221.5
[M]-	500.06145	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.06818

215.4

[M+Na]+

523.05012

225.7

[M-H]-

499.05362

225.5

[M+NH4]+

518.09472

224.5

[M+K]+

539.02406

218.8

[M+H-H2O]+

483.05816

207.8

[M+HCOO]-

545.05910

223.0

[M+CH3COO]-

559.07475

235.8

[M+Na-2H]-

521.03557

204.7

[M]+

500.06035

221.5

[M]-

500.06145

221.5

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

617697-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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