PubChemLite - Chembl133691 (C16H18FN5O2S2)

Structural Information

Molecular Formula

SMILES

CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3=NN=C(S3)CNC)F

InChI

InChI=1S/C16H18FN5O2S2/c1-9(25)19-6-11-8-22(16(23)24-11)10-3-4-12(13(17)5-10)15-21-20-14(26-15)7-18-2/h3-5,11,18H,6-8H2,1-2H3,(H,19,25)/t11-/m0/s1

InChIKey

DPUSWKPWBMDHQO-NSHDSACASA-N

Compound name

N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

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]+	396.09588	188.0
[M+Na]+	418.07782	197.1
[M-H]-	394.08132	194.3
[M+NH4]+	413.12242	198.6
[M+K]+	434.05176	191.4
[M+H-H2O]+	378.08586	180.0
[M+HCOO]-	440.08680	198.1
[M+CH3COO]-	454.10245	197.3
[M+Na-2H]-	416.06327	183.2
[M]+	395.08805	190.4
[M]-	395.08915	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.09588

188.0

[M+Na]+

418.07782

197.1

[M-H]-

394.08132

194.3

[M+NH4]+

413.12242

198.6

[M+K]+

434.05176

191.4

[M+H-H2O]+

378.08586

180.0

[M+HCOO]-

440.08680

198.1

[M+CH3COO]-

454.10245

197.3

[M+Na-2H]-

416.06327

183.2

[M]+

395.08805

190.4

[M]-

395.08915

190.4

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

Chembl133691

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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