PubChemLite - 471917-72-3 (C23H27N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=C(N3)C=C(C(=C4)C)C

InChI

InChI=1S/C23H27N3O4S/c1-4-30-23(29)20-14-7-5-6-8-18(14)31-22(20)26-19(27)11-17-21(28)25-16-10-13(3)12(2)9-15(16)24-17/h9-10,17,24H,4-8,11H2,1-3H3,(H,25,28)(H,26,27)

InChIKey

ZGGYTHXENFBLNN-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]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]+	442.17952	203.9
[M+Na]+	464.16146	208.2
[M-H]-	440.16496	205.9
[M+NH4]+	459.20606	213.1
[M+K]+	480.13540	201.9
[M+H-H2O]+	424.16950	196.5
[M+HCOO]-	486.17044	209.3
[M+CH3COO]-	500.18609	229.2
[M+Na-2H]-	462.14691	199.6
[M]+	441.17169	202.9
[M]-	441.17279	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17952

203.9

[M+Na]+

464.16146

208.2

[M-H]-

440.16496

205.9

[M+NH4]+

459.20606

213.1

[M+K]+

480.13540

201.9

[M+H-H2O]+

424.16950

196.5

[M+HCOO]-

486.17044

209.3

[M+CH3COO]-

500.18609

229.2

[M+Na-2H]-

462.14691

199.6

[M]+

441.17169

202.9

[M]-

441.17279

202.9

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

471917-72-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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