CID 730445

58327-74-5

Structural Information

Molecular Formula

C₁₈H₁₂N₂S

SMILES

C1=CC=C(C=C1)C2=CC(=C(C(=S)N2)C#N)C3=CC=CC=C3

InChI

InChI=1S/C18H12N2S/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14/h1-11H,(H,20,21)

InChIKey

ROVDXPQJLHLOKY-UHFFFAOYSA-N

Compound name

4,6-diphenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 288.0721 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]+	289.07938	175.0
[M+Na]+	311.06132	187.0
[M-H]-	287.06482	180.9
[M+NH4]+	306.10592	187.5
[M+K]+	327.03526	177.1
[M+H-H2O]+	271.06936	160.3
[M+HCOO]-	333.07030	188.2
[M+CH3COO]-	347.08595	184.5
[M+Na-2H]-	309.04677	176.8
[M]+	288.07155	168.9
[M]-	288.07265	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe