PubChemLite - Carbamic acid, [[[2-fluoro-4-[(5s)-2-oxo-5-[[(1-thioxoethyl)amino]methyl]-3-oxazolidinyl]phenyl]amino]carbonyl]-, ethyl ester (C16H19FN4O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC(=O)NC1=C(C=C(C=C1)N2C[C@@H](OC2=O)CNC(=S)C)F

InChI

InChI=1S/C16H19FN4O5S/c1-3-25-15(23)20-14(22)19-13-5-4-10(6-12(13)17)21-8-11(26-16(21)24)7-18-9(2)27/h4-6,11H,3,7-8H2,1-2H3,(H,18,27)(H2,19,20,22,23)/t11-/m0/s1

InChIKey

XFXQROGPVVEPJG-NSHDSACASA-N

Compound name

ethyl N-[[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamoyl]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]+	399.11330	192.3
[M+Na]+	421.09524	196.6
[M-H]-	397.09874	196.9
[M+NH4]+	416.13984	202.0
[M+K]+	437.06918	194.4
[M+H-H2O]+	381.10328	183.1
[M+HCOO]-	443.10422	207.1
[M+CH3COO]-	457.11987	225.1
[M+Na-2H]-	419.08069	189.0
[M]+	398.10547	193.7
[M]-	398.10657	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.11330

192.3

[M+Na]+

421.09524

196.6

[M-H]-

397.09874

196.9

[M+NH4]+

416.13984

202.0

[M+K]+

437.06918

194.4

[M+H-H2O]+

381.10328

183.1

[M+HCOO]-

443.10422

207.1

[M+CH3COO]-

457.11987

225.1

[M+Na-2H]-

419.08069

189.0

[M]+

398.10547

193.7

[M]-

398.10657

193.7

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]carbonyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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