PubChemLite - 1-pyrrolidinepropanethioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]- (C23H25FN6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCC(=S)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)N4C5=CC=CC=C5N=N4)F

InChI

InChI=1S/C23H25FN6O2S/c24-18-13-16(7-8-20(18)30-21-6-2-1-5-19(21)26-27-30)29-15-17(32-23(29)31)14-25-22(33)9-12-28-10-3-4-11-28/h1-2,5-8,13,17H,3-4,9-12,14-15H2,(H,25,33)/t17-/m0/s1

InChIKey

LMYKTXQSEXHWSO-KRWDZBQOSA-N

Compound name

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

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]+	469.18166	207.4
[M+Na]+	491.16360	215.5
[M-H]-	467.16710	215.8
[M+NH4]+	486.20820	214.5
[M+K]+	507.13754	209.9
[M+H-H2O]+	451.17164	197.8
[M+HCOO]-	513.17258	217.7
[M+CH3COO]-	527.18823	215.1
[M+Na-2H]-	489.14905	199.9
[M]+	468.17383	209.2
[M]-	468.17493	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18166

207.4

[M+Na]+

491.16360

215.5

[M-H]-

467.16710

215.8

[M+NH4]+

486.20820

214.5

[M+K]+

507.13754

209.9

[M+H-H2O]+

451.17164

197.8

[M+HCOO]-

513.17258

217.7

[M+CH3COO]-

527.18823

215.1

[M+Na-2H]-

489.14905

199.9

[M]+

468.17383

209.2

[M]-

468.17493

209.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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