PubChemLite - 4-pridinecarboxamide, n-[[[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]amino]thioxomethyl]- (C23H18FN7O3S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)N3C4=CC=CC=C4N=N3)F)CNC(=S)NC(=O)C5=CC=NC=C5

InChI

InChI=1S/C23H18FN7O3S/c24-17-11-15(5-6-19(17)31-20-4-2-1-3-18(20)28-29-31)30-13-16(34-23(30)33)12-26-22(35)27-21(32)14-7-9-25-10-8-14/h1-11,16H,12-13H2,(H2,26,27,32,35)/t16-/m0/s1

InChIKey

ULXXMZHZIZBQSJ-INIZCTEOSA-N

Compound name

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]pyridine-4-carboxamide

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]+	492.12486	210.8
[M+Na]+	514.10680	219.5
[M-H]-	490.11030	219.4
[M+NH4]+	509.15140	214.3
[M+K]+	530.08074	213.1
[M+H-H2O]+	474.11484	199.9
[M+HCOO]-	536.11578	222.9
[M+CH3COO]-	550.13143	218.1
[M+Na-2H]-	512.09225	209.1
[M]+	491.11703	213.2
[M]-	491.11813	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.12486

210.8

[M+Na]+

514.10680

219.5

[M-H]-

490.11030

219.4

[M+NH4]+

509.15140

214.3

[M+K]+

530.08074

213.1

[M+H-H2O]+

474.11484

199.9

[M+HCOO]-

536.11578

222.9

[M+CH3COO]-

550.13143

218.1

[M+Na-2H]-

512.09225

209.1

[M]+

491.11703

213.2

[M]-

491.11813

213.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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