PubChemLite - Butanethioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]-2-(hydroxymethyl)- (C21H22FN5O3S)

Structural Information

Molecular Formula

SMILES

CCC(CO)C(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3C4=CC=CC=C4N=N3)F

InChI

InChI=1S/C21H22FN5O3S/c1-2-13(12-28)20(31)23-10-15-11-26(21(29)30-15)14-7-8-18(16(22)9-14)27-19-6-4-3-5-17(19)24-25-27/h3-9,13,15,28H,2,10-12H2,1H3,(H,23,31)/t13?,15-/m0/s1

InChIKey

UFVRKRAWBKVJCR-WUJWULDRSA-N

Compound name

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-(hydroxymethyl)butanethioamide

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]+	444.15001	202.9
[M+Na]+	466.13195	211.4
[M-H]-	442.13545	208.0
[M+NH4]+	461.17655	210.0
[M+K]+	482.10589	205.8
[M+H-H2O]+	426.13999	193.7
[M+HCOO]-	488.14093	213.1
[M+CH3COO]-	502.15658	210.8
[M+Na-2H]-	464.11740	198.5
[M]+	443.14218	206.5
[M]-	443.14328	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.15001

202.9

[M+Na]+

466.13195

211.4

[M-H]-

442.13545

208.0

[M+NH4]+

461.17655

210.0

[M+K]+

482.10589

205.8

[M+H-H2O]+

426.13999

193.7

[M+HCOO]-

488.14093

213.1

[M+CH3COO]-

502.15658

210.8

[M+Na-2H]-

464.11740

198.5

[M]+

443.14218

206.5

[M]-

443.14328

206.5

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

Butanethioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]-2-(hydroxymethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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