PubChemLite - Vrc3862 (C17H19F3N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H19F3N2O5S/c18-14-7-11(1-2-13(14)10-3-5-28(25,26)6-4-10)22-9-12(27-17(22)24)8-21-16(23)15(19)20/h1-2,7,10,12,15H,3-6,8-9H2,(H,21,23)/t12-/m0/s1

InChIKey

KRUMWGBLCKNZPN-LBPRGKRZSA-N

Compound name

N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

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]+	421.10396	190.0
[M+Na]+	443.08590	196.1
[M-H]-	419.08940	194.6
[M+NH4]+	438.13050	200.9
[M+K]+	459.05984	192.9
[M+H-H2O]+	403.09394	180.4
[M+HCOO]-	465.09488	198.7
[M+CH3COO]-	479.11053	222.5
[M+Na-2H]-	441.07135	185.5
[M]+	420.09613	186.6
[M]-	420.09723	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.10396

190.0

[M+Na]+

443.08590

196.1

[M-H]-

419.08940

194.6

[M+NH4]+

438.13050

200.9

[M+K]+

459.05984

192.9

[M+H-H2O]+

403.09394

180.4

[M+HCOO]-

465.09488

198.7

[M+CH3COO]-

479.11053

222.5

[M+Na-2H]-

441.07135

185.5

[M]+

420.09613

186.6

[M]-

420.09723

186.6

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

Vrc3862

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe