CID 3040885

Brn 0853052

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃S

SMILES

C1CCC(CC1)SC2=CC=C(C=C2)C(=O)C(NC(=O)C3=NC=CN=C3)O

InChI

InChI=1S/C19H21N3O3S/c23-17(19(25)22-18(24)16-12-20-10-11-21-16)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h6-12,14,19,25H,1-5H2,(H,22,24)

InChIKey

OVTPCQSTULKQCD-UHFFFAOYSA-N

Compound name

N-[2-(4-cyclohexylsulfanylphenyl)-1-hydroxy-2-oxoethyl]pyrazine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.13037 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

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]+	372.137646	184.2
[M+Na]+	394.119588	186.0
[M-H]-	370.123094	188.3
[M+NH4]+	389.164193	191.7
[M+K]+	410.093528	181.0
[M+H-H2O]+	354.127630	174.1
[M+HCOO]-	416.128571	193.9
[M+CH3COO]-	430.144221	213.3
[M+Na-2H]-	392.105036	183.8
[M]+	371.12982142	180.3
[M]-	371.13091858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.