CID 676604

72456-86-1

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CC1=CC(=NC(=C1C#N)SC)C

InChI

InChI=1S/C9H10N2S/c1-6-4-7(2)11-9(12-3)8(6)5-10/h4H,1-3H3

InChIKey

XKBIUWWLAZLZKL-UHFFFAOYSA-N

Compound name

4,6-dimethyl-2-methylsulfanylpyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 26
Patents: 178.05647 Da
Monoisotopic Mass: 2.2
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]+	179.063746	136.8
[M+Na]+	201.045688	148.9
[M-H]-	177.049194	140.3
[M+NH4]+	196.090293	155.2
[M+K]+	217.019628	146.1
[M+H-H2O]+	161.053730	124.6
[M+HCOO]-	223.054671	151.6
[M+CH3COO]-	237.070321	194.5
[M+Na-2H]-	199.031136	139.6
[M]+	178.05592142	135.2
[M]-	178.05701858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe