PubChemLite - 4-thiazoleacetic acid, 2-[[(2z,5e)-5-[[4-(methoxycarbonyl)phenyl]methylene]-4-oxo-2-thiazolidinylidene]amino]-, ethyl ester (C19H17N3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)/N=C\2/NC(=O)/C(=C\C3=CC=C(C=C3)C(=O)OC)/S2

InChI

InChI=1S/C19H17N3O5S2/c1-3-27-15(23)9-13-10-28-18(20-13)22-19-21-16(24)14(29-19)8-11-4-6-12(7-5-11)17(25)26-2/h4-8,10H,3,9H2,1-2H3,(H,20,21,22,24)/b14-8+

InChIKey

DBLAXSWBUINIDG-RIYZIHGNSA-N

Compound name

methyl 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

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]+	432.06825	201.4
[M+Na]+	454.05019	208.3
[M-H]-	430.05369	209.0
[M+NH4]+	449.09479	212.5
[M+K]+	470.02413	202.9
[M+H-H2O]+	414.05823	194.4
[M+HCOO]-	476.05917	212.4
[M+CH3COO]-	490.07482	221.8
[M+Na-2H]-	452.03564	195.3
[M]+	431.06042	206.2
[M]-	431.06152	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.06825

201.4

[M+Na]+

454.05019

208.3

[M-H]-

430.05369

209.0

[M+NH4]+

449.09479

212.5

[M+K]+

470.02413

202.9

[M+H-H2O]+

414.05823

194.4

[M+HCOO]-

476.05917

212.4

[M+CH3COO]-

490.07482

221.8

[M+Na-2H]-

452.03564

195.3

[M]+

431.06042

206.2

[M]-

431.06152

206.2

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

4-thiazoleacetic acid, 2-[[(2z,5e)-5-[[4-(methoxycarbonyl)phenyl]methylene]-4-oxo-2-thiazolidinylidene]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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