CID 385621

78570-35-1

Structural Information

Molecular Formula

C₁₆H₁₃N₃S

SMILES

CSC1=CC(=NC(=C1)C2=CC=CC=N2)C3=CC=CC=N3

InChI

InChI=1S/C16H13N3S/c1-20-12-10-15(13-6-2-4-8-17-13)19-16(11-12)14-7-3-5-9-18-14/h2-11H,1H3

InChIKey

QKGHDDGIUNCPCQ-UHFFFAOYSA-N

Compound name

4-methylsulfanyl-2,6-dipyridin-2-ylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 279.083 Da
Monoisotopic Mass: 2.9
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]+	280.09028	162.4
[M+Na]+	302.07222	172.3
[M-H]-	278.07572	168.4
[M+NH4]+	297.11682	174.7
[M+K]+	318.04616	165.2
[M+H-H2O]+	262.08026	152.3
[M+HCOO]-	324.08120	178.6
[M+CH3COO]-	338.09685	173.7
[M+Na-2H]-	300.05767	167.5
[M]+	279.08245	163.8
[M]-	279.08355	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe