PubChemLite - Vrc3861 (C17H18F4N2O5S)

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)F

InChI

InChI=1S/C17H18F4N2O5S/c18-14-7-11(1-2-13(14)10-3-5-29(26,27)6-4-10)23-9-12(28-16(23)25)8-22-15(24)17(19,20)21/h1-2,7,10,12H,3-6,8-9H2,(H,22,24)/t12-/m0/s1

InChIKey

LMQOHPPVAXMJNZ-LBPRGKRZSA-N

Compound name

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

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]+	439.09453	193.0
[M+Na]+	461.07647	199.9
[M-H]-	437.07997	196.5
[M+NH4]+	456.12107	203.4
[M+K]+	477.05041	196.4
[M+H-H2O]+	421.08451	183.1
[M+HCOO]-	483.08545	200.2
[M+CH3COO]-	497.10110	224.0
[M+Na-2H]-	459.06192	190.4
[M]+	438.08670	188.5
[M]-	438.08780	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09453

193.0

[M+Na]+

461.07647

199.9

[M-H]-

437.07997

196.5

[M+NH4]+

456.12107

203.4

[M+K]+

477.05041

196.4

[M+H-H2O]+

421.08451

183.1

[M+HCOO]-

483.08545

200.2

[M+CH3COO]-

497.10110

224.0

[M+Na-2H]-

459.06192

190.4

[M]+

438.08670

188.5

[M]-

438.08780

188.5

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

Vrc3861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe