PubChemLite - Carbamic acid, [[[2-fluoro-4-[(5s)-2-oxo-5-[[(1-thioxoethyl)amino]methyl]-3-oxazolidinyl]phenyl]amino]thioxomethyl]-, methyl ester (C15H17FN4O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H17FN4O4S2/c1-8(25)17-6-10-7-20(15(22)24-10)9-3-4-12(11(16)5-9)18-13(26)19-14(21)23-2/h3-5,10H,6-7H2,1-2H3,(H,17,25)(H2,18,19,21,26)/t10-/m0/s1

InChIKey

LKKZLPKIKQQDJN-JTQLQIEISA-N

Compound name

methyl N-[[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamothioyl]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]+	401.07482	190.5
[M+Na]+	423.05676	195.3
[M-H]-	399.06026	194.5
[M+NH4]+	418.10136	200.4
[M+K]+	439.03070	190.9
[M+H-H2O]+	383.06480	182.0
[M+HCOO]-	445.06574	199.7
[M+CH3COO]-	459.08139	223.7
[M+Na-2H]-	421.04221	186.9
[M]+	400.06699	191.1
[M]-	400.06809	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.07482

190.5

[M+Na]+

423.05676

195.3

[M-H]-

399.06026

194.5

[M+NH4]+

418.10136

200.4

[M+K]+

439.03070

190.9

[M+H-H2O]+

383.06480

182.0

[M+HCOO]-

445.06574

199.7

[M+CH3COO]-

459.08139

223.7

[M+Na-2H]-

421.04221

186.9

[M]+

400.06699

191.1

[M]-

400.06809

191.1

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

Carbamic acid, [[[2-fluoro-4-[(5s)-2-oxo-5-[[(1-thioxoethyl)amino]methyl]-3-oxazolidinyl]phenyl]amino]thioxomethyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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