CID 99449

Pyrazine, 2-(cyclohexylthio)-3-methyl-

Structural Information

Molecular Formula

C₁₁H₁₆N₂S

SMILES

CC1=NC=CN=C1SC2CCCCC2

InChI

InChI=1S/C11H16N2S/c1-9-11(13-8-7-12-9)14-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3

InChIKey

PWXZCRYBKTWJTJ-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-3-methylpyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.10342 Da
Monoisotopic Mass: 3.6
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]+	209.110696	144.9
[M+Na]+	231.092638	151.3
[M-H]-	207.096144	148.3
[M+NH4]+	226.137243	161.6
[M+K]+	247.066578	147.6
[M+H-H2O]+	191.100680	136.8
[M+HCOO]-	253.101621	158.5
[M+CH3COO]-	267.117271	156.3
[M+Na-2H]-	229.078086	147.7
[M]+	208.10287142	142.4
[M]-	208.10396858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe