PubChemLite - Ethyl 2-(((2-(3-ethoxy-4-hydroxybenzylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (C22H25N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OCC)O

InChI

InChI=1S/C22H25N3O6S/c1-3-30-16-11-13(9-10-15(16)26)12-23-25-20(28)19(27)24-21-18(22(29)31-4-2)14-7-5-6-8-17(14)32-21/h9-12,26H,3-8H2,1-2H3,(H,24,27)(H,25,28)/b23-12+

InChIKey

NHPJKAHIJOLJKI-FSJBWODESA-N

Compound name

ethyl 2-[[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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]+	460.15368	205.8
[M+Na]+	482.13562	208.0
[M-H]-	458.13912	212.2
[M+NH4]+	477.18022	216.2
[M+K]+	498.10956	205.3
[M+H-H2O]+	442.14366	197.7
[M+HCOO]-	504.14460	221.7
[M+CH3COO]-	518.16025	237.2
[M+Na-2H]-	480.12107	204.0
[M]+	459.14585	209.8
[M]-	459.14695	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15368

205.8

[M+Na]+

482.13562

208.0

[M-H]-

458.13912

212.2

[M+NH4]+

477.18022

216.2

[M+K]+

498.10956

205.3

[M+H-H2O]+

442.14366

197.7

[M+HCOO]-

504.14460

221.7

[M+CH3COO]-

518.16025

237.2

[M+Na-2H]-

480.12107

204.0

[M]+

459.14585

209.8

[M]-

459.14695

209.8

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

Ethyl 2-(((2-(3-ethoxy-4-hydroxybenzylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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