CID 3040947

Brn 0847952

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₃S

SMILES

CC(C)CCSC1=CC=C(C=C1)C(=O)C(NC(=O)C2=NC=CN=C2)O

InChI

InChI=1S/C18H21N3O3S/c1-12(2)7-10-25-14-5-3-13(4-6-14)16(22)18(24)21-17(23)15-11-19-8-9-20-15/h3-6,8-9,11-12,18,24H,7,10H2,1-2H3,(H,21,23)

InChIKey

SBSZECNGISDGHX-UHFFFAOYSA-N

Compound name

N-[1-hydroxy-2-[4-(3-methylbutylsulfanyl)phenyl]-2-oxoethyl]pyrazine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 359.13037 Da
Monoisotopic Mass: 2.5
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]+	360.137646	183.6
[M+Na]+	382.119588	187.2
[M-H]-	358.123094	185.6
[M+NH4]+	377.164193	192.3
[M+K]+	398.093528	182.8
[M+H-H2O]+	342.127630	174.3
[M+HCOO]-	404.128571	195.4
[M+CH3COO]-	418.144221	213.9
[M+Na-2H]-	380.105036	182.5
[M]+	359.12982142	185.5
[M]-	359.13091858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.