CID 660416

Mls000036167

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

CSC1=NC=CC(=C1C#N)NC2=CC=CC=C2

InChI

InChI=1S/C13H11N3S/c1-17-13-11(9-14)12(7-8-15-13)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

InChIKey

HUYFPEVZNOMRGY-UHFFFAOYSA-N

Compound name

4-anilino-2-methylsulfanylpyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 241.06737 Da
Monoisotopic Mass: 3.5
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]+	242.074646	157.6
[M+Na]+	264.056588	168.2
[M-H]-	240.060094	162.3
[M+NH4]+	259.101193	172.4
[M+K]+	280.030528	162.4
[M+H-H2O]+	224.064630	143.3
[M+HCOO]-	286.065571	173.1
[M+CH3COO]-	300.081221	168.2
[M+Na-2H]-	262.042036	161.3
[M]+	241.06682142	153.6
[M]-	241.06791858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.