PubChemLite - Chembl382220 (C20H21N3O4S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3

InChI

InChI=1S/C20H21N3O4S/c1-27-20(26)17-11-6-2-5-9-15(11)28-19(17)23-16(24)10-14-18(25)22-13-8-4-3-7-12(13)21-14/h3-4,7-8,14,21H,2,5-6,9-10H2,1H3,(H,22,25)(H,23,24)

InChIKey

KSOZEWMJYMLMFI-UHFFFAOYSA-N

Compound name

methyl 2-[[2-(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]+	400.13255	189.6
[M+Na]+	422.11449	193.8
[M-H]-	398.11799	191.6
[M+NH4]+	417.15909	200.2
[M+K]+	438.08843	187.9
[M+H-H2O]+	382.12253	182.3
[M+HCOO]-	444.12347	196.4
[M+CH3COO]-	458.13912	196.4
[M+Na-2H]-	420.09994	188.2
[M]+	399.12472	186.9
[M]-	399.12582	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13255

189.6

[M+Na]+

422.11449

193.8

[M-H]-

398.11799

191.6

[M+NH4]+

417.15909

200.2

[M+K]+

438.08843

187.9

[M+H-H2O]+

382.12253

182.3

[M+HCOO]-

444.12347

196.4

[M+CH3COO]-

458.13912

196.4

[M+Na-2H]-

420.09994

188.2

[M]+

399.12472

186.9

[M]-

399.12582

186.9

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

Chembl382220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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