PubChemLite - Sirpefenicol (C17H18F3N3O3S)

Structural Information

Molecular Formula

SMILES

CS(=N)(=O)C1=NC=C(C=C1)C2=CC=C(C=C2)[C@H]([C@@H](CF)NC(=O)C(F)F)O

InChI

InChI=1S/C17H18F3N3O3S/c1-27(21,26)14-7-6-12(9-22-14)10-2-4-11(5-3-10)15(24)13(8-18)23-17(25)16(19)20/h2-7,9,13,15-16,21,24H,8H2,1H3,(H,23,25)/t13-,15-,27?/m1/s1

InChIKey

BCSOJZOJNNYSQM-GDVFORLASA-N

Compound name

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonimidoyl)pyridin-3-yl]phenyl]propan-2-yl]acetamide

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]+	402.10938	186.0
[M+Na]+	424.09132	190.5
[M-H]-	400.09482	185.6
[M+NH4]+	419.13592	193.9
[M+K]+	440.06526	185.2
[M+H-H2O]+	384.09936	174.9
[M+HCOO]-	446.10030	195.6
[M+CH3COO]-	460.11595	222.5
[M+Na-2H]-	422.07677	184.5
[M]+	401.10155	182.2
[M]-	401.10265	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.10938

186.0

[M+Na]+

424.09132

190.5

[M-H]-

400.09482

185.6

[M+NH4]+

419.13592

193.9

[M+K]+

440.06526

185.2

[M+H-H2O]+

384.09936

174.9

[M+HCOO]-

446.10030

195.6

[M+CH3COO]-

460.11595

222.5

[M+Na-2H]-

422.07677

184.5

[M]+

401.10155

182.2

[M]-

401.10265

182.2

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

Sirpefenicol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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