PubChemLite - 4-[(e)-[(2z)-2-[4-(2-ethoxy-2-oxo-ethyl)thiazol-2-yl]imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid (C18H15N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H15N3O5S2/c1-2-26-14(22)8-12-9-27-17(19-12)21-18-20-15(23)13(28-18)7-10-3-5-11(6-4-10)16(24)25/h3-7,9H,2,8H2,1H3,(H,24,25)(H,19,20,21,23)/b13-7+

InChIKey

YRVLAWULLPVOGG-NTUHNPAUSA-N

Compound name

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

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]+	418.05260	196.6
[M+Na]+	440.03454	203.3
[M-H]-	416.03804	202.9
[M+NH4]+	435.07914	207.4
[M+K]+	456.00848	197.3
[M+H-H2O]+	400.04258	190.0
[M+HCOO]-	462.04352	206.4
[M+CH3COO]-	476.05917	217.4
[M+Na-2H]-	438.01999	190.7
[M]+	417.04477	199.4
[M]-	417.04587	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.05260

196.6

[M+Na]+

440.03454

203.3

[M-H]-

416.03804

202.9

[M+NH4]+

435.07914

207.4

[M+K]+

456.00848

197.3

[M+H-H2O]+

400.04258

190.0

[M+HCOO]-

462.04352

206.4

[M+CH3COO]-

476.05917

217.4

[M+Na-2H]-

438.01999

190.7

[M]+

417.04477

199.4

[M]-

417.04587

199.4

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

4-[(e)-[(2z)-2-[4-(2-ethoxy-2-oxo-ethyl)thiazol-2-yl]imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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