CID 101003

2-furfurylthio-3-methylpyrazine

Structural Information

Molecular Formula

C₁₀H₁₀N₂OS

SMILES

CC1=NC=CN=C1SCC2=CC=CO2

InChI

InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3

InChIKey

PFRSWMCUERVSAT-UHFFFAOYSA-N

Compound name

2-(furan-2-ylmethylsulfanyl)-3-methylpyrazine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 85
Patents: 206.05139 Da
Monoisotopic Mass: 1.6
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]+	207.05867	141.4
[M+Na]+	229.04061	151.7
[M-H]-	205.04411	146.9
[M+NH4]+	224.08521	159.1
[M+K]+	245.01455	149.4
[M+H-H2O]+	189.04865	134.2
[M+HCOO]-	251.04959	159.9
[M+CH3COO]-	265.06524	155.2
[M+Na-2H]-	227.02606	145.4
[M]+	206.05084	145.6
[M]-	206.05194	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe