PubChemLite - 617694-47-0 (C27H25ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=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

InChI

InChI=1S/C27H25ClN2O6S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(28)11-7-16)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-13,21,31H,4-5,14H2,1-3H3/b22-20+

InChIKey

SMWKKIPRCBPCCB-LSDHQDQOSA-N

Compound name

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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]+	541.11948	228.0
[M+Na]+	563.10142	235.7
[M-H]-	539.10492	238.6
[M+NH4]+	558.14602	235.1
[M+K]+	579.07536	229.6
[M+H-H2O]+	523.10946	220.4
[M+HCOO]-	585.11040	235.8
[M+CH3COO]-	599.12605	242.5
[M+Na-2H]-	561.08687	217.5
[M]+	540.11165	236.8
[M]-	540.11275	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.11948

228.0

[M+Na]+

563.10142

235.7

[M-H]-

539.10492

238.6

[M+NH4]+

558.14602

235.1

[M+K]+

579.07536

229.6

[M+H-H2O]+

523.10946

220.4

[M+HCOO]-

585.11040

235.8

[M+CH3COO]-

599.12605

242.5

[M+Na-2H]-

561.08687

217.5

[M]+

540.11165

236.8

[M]-

540.11275

236.8

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

617694-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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