CID 616716

3-(phenylthio)phthalonitrile

Structural Information

Molecular Formula

C₁₄H₈N₂S

SMILES

C1=CC=C(C=C1)SC2=CC=CC(=C2C#N)C#N

InChI

InChI=1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H

InChIKey

CAUWFTZWRWFKAG-UHFFFAOYSA-N

Compound name

3-phenylsulfanylbenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 236.04082 Da
Monoisotopic Mass: 3.4
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]+	237.04810	170.0
[M+Na]+	259.03004	180.5
[M+NH4]+	254.07464	171.9
[M+K]+	275.00398	167.5
[M-H]-	235.03354	162.5
[M+Na-2H]-	257.01549	171.8
[M]+	236.04027	168.6
[M]-	236.04137	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe