PubChemLite - Vrc3851 (C17H18F4N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18F4N2O4S/c18-14-7-11(1-2-13(14)10-3-5-28(26)6-4-10)23-9-12(27-16(23)25)8-22-15(24)17(19,20)21/h1-2,7,10,12H,3-6,8-9H2,(H,22,24)/t10?,12-,28?/m0/s1

InChIKey

ZFDSHXFFDHRBRZ-FYARTNMISA-N

Compound name

2,2,2-trifluoro-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]+	423.09963	192.6
[M+Na]+	445.08157	198.7
[M-H]-	421.08507	195.9
[M+NH4]+	440.12617	201.8
[M+K]+	461.05551	194.5
[M+H-H2O]+	405.08961	181.8
[M+HCOO]-	467.09055	199.4
[M+CH3COO]-	481.10620	222.9
[M+Na-2H]-	443.06702	187.8
[M]+	422.09180	186.9
[M]-	422.09290	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.09963

192.6

[M+Na]+

445.08157

198.7

[M-H]-

421.08507

195.9

[M+NH4]+

440.12617

201.8

[M+K]+

461.05551

194.5

[M+H-H2O]+

405.08961

181.8

[M+HCOO]-

467.09055

199.4

[M+CH3COO]-

481.10620

222.9

[M+Na-2H]-

443.06702

187.8

[M]+

422.09180

186.9

[M]-

422.09290

186.9

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

Vrc3851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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