PubChemLite - 1-piperidinepropanethioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]- (C24H27FN6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCC(=S)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)N4C5=CC=CC=C5N=N4)F

InChI

InChI=1S/C24H27FN6O2S/c25-19-14-17(8-9-21(19)31-22-7-3-2-6-20(22)27-28-31)30-16-18(33-24(30)32)15-26-23(34)10-13-29-11-4-1-5-12-29/h2-3,6-9,14,18H,1,4-5,10-13,15-16H2,(H,26,34)/t18-/m0/s1

InChIKey

QOHYQSOJHLQPJP-SFHVURJKSA-N

Compound name

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-piperidin-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]+	483.19731	212.4
[M+Na]+	505.17925	219.1
[M-H]-	481.18275	219.1
[M+NH4]+	500.22385	216.5
[M+K]+	521.15319	212.2
[M+H-H2O]+	465.18729	200.9
[M+HCOO]-	527.18823	219.7
[M+CH3COO]-	541.20388	218.5
[M+Na-2H]-	503.16470	206.5
[M]+	482.18948	211.6
[M]-	482.19058	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19731

212.4

[M+Na]+

505.17925

219.1

[M-H]-

481.18275

219.1

[M+NH4]+

500.22385

216.5

[M+K]+

521.15319

212.2

[M+H-H2O]+

465.18729

200.9

[M+HCOO]-

527.18823

219.7

[M+CH3COO]-

541.20388

218.5

[M+Na-2H]-

503.16470

206.5

[M]+

482.18948

211.6

[M]-

482.19058

211.6

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

1-piperidinepropanethioamide, 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

Literature stripe

Patent stripe