PubChemLite - Vrc3839 (C17H19F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)CCC1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C(F)F)F

InChI

InChI=1S/C17H19F3N2O4S/c18-14-7-11(1-2-13(14)10-3-5-27(25)6-4-10)22-9-12(26-17(22)24)8-21-16(23)15(19)20/h1-2,7,10,12,15H,3-6,8-9H2,(H,21,23)/t10?,12-,27?/m0/s1

InChIKey

KLMWQFNKIMAGIG-ASWYDLKTSA-N

Compound name

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]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]+	405.10906	189.6
[M+Na]+	427.09100	194.9
[M-H]-	403.09450	194.1
[M+NH4]+	422.13560	199.4
[M+K]+	443.06494	191.2
[M+H-H2O]+	387.09904	179.2
[M+HCOO]-	449.09998	198.0
[M+CH3COO]-	463.11563	221.3
[M+Na-2H]-	425.07645	183.0
[M]+	404.10123	185.0
[M]-	404.10233	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.10906

189.6

[M+Na]+

427.09100

194.9

[M-H]-

403.09450

194.1

[M+NH4]+

422.13560

199.4

[M+K]+

443.06494

191.2

[M+H-H2O]+

387.09904

179.2

[M+HCOO]-

449.09998

198.0

[M+CH3COO]-

463.11563

221.3

[M+Na-2H]-

425.07645

183.0

[M]+

404.10123

185.0

[M]-

404.10233

185.0

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

Vrc3839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe