CID 99448

2-(hexylthio)-3-methylpyrazine

Structural Information

Molecular Formula

C₁₁H₁₈N₂S

SMILES

CCCCCCSC1=NC=CN=C1C

InChI

InChI=1S/C11H18N2S/c1-3-4-5-6-9-14-11-10(2)12-7-8-13-11/h7-8H,3-6,9H2,1-2H3

InChIKey

DOLQRCIPELCOAZ-UHFFFAOYSA-N

Compound name

2-hexylsulfanyl-3-methylpyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.11906 Da
Monoisotopic Mass: 4.1
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]+	211.12634	146.4
[M+Na]+	233.10828	154.4
[M-H]-	209.11178	147.2
[M+NH4]+	228.15288	163.7
[M+K]+	249.08222	150.8
[M+H-H2O]+	193.11632	139.0
[M+HCOO]-	255.11726	162.6
[M+CH3COO]-	269.13291	187.7
[M+Na-2H]-	231.09373	149.5
[M]+	210.11851	150.6
[M]-	210.11961	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe