CID 684060

2-mercapto-4,5,6-trimethylnicotinonitrile

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CC1=C(NC(=S)C(=C1C)C#N)C

InChI

InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)

InChIKey

PLYXVRVYCQKRHS-UHFFFAOYSA-N

Compound name

4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 178.05647 Da
Monoisotopic Mass: 0.9
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]+	179.06375	132.9
[M+Na]+	201.04569	145.9
[M+NH4]+	196.09029	138.1
[M+K]+	217.01963	135.1
[M-H]-	177.04919	127.6
[M+Na-2H]-	199.03114	136.3
[M]+	178.05592	132.9
[M]-	178.05702	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe