CID 557414

Schembl10501094

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC(C)C(=O)C1=NC=CN=C1SCC2=CC=CO2

InChI

InChI=1S/C13H14N2O2S/c1-9(2)12(16)11-13(15-6-5-14-11)18-8-10-4-3-7-17-10/h3-7,9H,8H2,1-2H3

InChIKey

HGGCQDGPJULDLR-UHFFFAOYSA-N

Compound name

1-[3-(furan-2-ylmethylsulfanyl)pyrazin-2-yl]-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 262.0776 Da
Monoisotopic Mass: 2.3
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]+	263.084876	158.5
[M+Na]+	285.066818	166.9
[M-H]-	261.070324	163.8
[M+NH4]+	280.111423	173.6
[M+K]+	301.040758	164.8
[M+H-H2O]+	245.074860	150.9
[M+HCOO]-	307.075801	174.4
[M+CH3COO]-	321.091451	194.0
[M+Na-2H]-	283.052266	159.1
[M]+	262.07705142	163.3
[M]-	262.07814858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe