PubChemLite - Vrc3406 (C15H13FN4O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)SC3=NC=C(S3)[N+](=O)[O-])F

InChI

InChI=1S/C15H13FN4O5S2/c1-8(21)17-5-10-7-19(15(22)25-10)9-2-3-12(11(16)4-9)26-14-18-6-13(27-14)20(23)24/h2-4,6,10H,5,7H2,1H3,(H,17,21)/t10-/m0/s1

InChIKey

GSKGEKSUJQNXPJ-JTQLQIEISA-N

Compound name

N-[[(5S)-3-[3-fluoro-4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]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]+	413.03841	189.2
[M+Na]+	435.02035	195.6
[M-H]-	411.02385	196.5
[M+NH4]+	430.06495	198.7
[M+K]+	450.99429	187.3
[M+H-H2O]+	395.02839	185.7
[M+HCOO]-	457.02933	200.4
[M+CH3COO]-	471.04498	214.4
[M+Na-2H]-	433.00580	188.2
[M]+	412.03058	189.6
[M]-	412.03168	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.03841

189.2

[M+Na]+

435.02035

195.6

[M-H]-

411.02385

196.5

[M+NH4]+

430.06495

198.7

[M+K]+

450.99429

187.3

[M+H-H2O]+

395.02839

185.7

[M+HCOO]-

457.02933

200.4

[M+CH3COO]-

471.04498

214.4

[M+Na-2H]-

433.00580

188.2

[M]+

412.03058

189.6

[M]-

412.03168

189.6

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

Vrc3406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe