PubChemLite - Abx 202 (C19H21N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=S)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2

InChI

InChI=1S/C19H21N3O4S/c1-2-25-18(27)20-9-16-10-22(19(23)26-16)14-6-5-13-11-24-12-15-4-3-7-21(15)17(13)8-14/h3-8,16H,2,9-12H2,1H3,(H,20,27)/t16-/m0/s1

InChIKey

JYVHPGYTQCUNEK-INIZCTEOSA-N

Compound name

O-ethyl N-[[(5S)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

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]+	388.13255	192.0
[M+Na]+	410.11449	197.9
[M-H]-	386.11799	200.5
[M+NH4]+	405.15909	203.5
[M+K]+	426.08843	199.2
[M+H-H2O]+	370.12253	185.4
[M+HCOO]-	432.12347	203.5
[M+CH3COO]-	446.13912	201.0
[M+Na-2H]-	408.09994	190.1
[M]+	387.12472	193.5
[M]-	387.12582	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.13255

192.0

[M+Na]+

410.11449

197.9

[M-H]-

386.11799

200.5

[M+NH4]+

405.15909

203.5

[M+K]+

426.08843

199.2

[M+H-H2O]+

370.12253

185.4

[M+HCOO]-

432.12347

203.5

[M+CH3COO]-

446.13912

201.0

[M+Na-2H]-

408.09994

190.1

[M]+

387.12472

193.5

[M]-

387.12582

193.5

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

Abx 202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe