PubChemLite - Methyl n-[[5-[4-[(5s)-5-[(ethanethioylamino)methyl]-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate (C17H18FN5O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18FN5O4S2/c1-9(28)19-6-11-8-23(17(25)27-11)10-3-4-12(13(18)5-10)15-22-21-14(29-15)7-20-16(24)26-2/h3-5,11H,6-8H2,1-2H3,(H,19,28)(H,20,24)/t11-/m0/s1

InChIKey

JOLBIZLNKAPSBK-NSHDSACASA-N

Compound name

methyl N-[[5-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate

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]+	440.08571	198.4
[M+Na]+	462.06765	206.0
[M-H]-	438.07115	204.6
[M+NH4]+	457.11225	206.7
[M+K]+	478.04159	201.5
[M+H-H2O]+	422.07569	190.4
[M+HCOO]-	484.07663	207.6
[M+CH3COO]-	498.09228	227.8
[M+Na-2H]-	460.05310	193.2
[M]+	439.07788	202.3
[M]-	439.07898	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.08571

198.4

[M+Na]+

462.06765

206.0

[M-H]-

438.07115

204.6

[M+NH4]+

457.11225

206.7

[M+K]+

478.04159

201.5

[M+H-H2O]+

422.07569

190.4

[M+HCOO]-

484.07663

207.6

[M+CH3COO]-

498.09228

227.8

[M+Na-2H]-

460.05310

193.2

[M]+

439.07788

202.3

[M]-

439.07898

202.3

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

Methyl n-[[5-[4-[(5s)-5-[(ethanethioylamino)methyl]-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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