CID 21480118

2-[(4-aminophenyl)sulfanyl]benzonitrile

Structural Information

Molecular Formula

C₁₃H₁₀N₂S

SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=C(C=C2)N

InChI

InChI=1S/C13H10N2S/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12/h1-8H,15H2

InChIKey

IUGPUIIHUVWKED-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)sulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.05647 Da
Monoisotopic Mass: 3.0
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]+	227.06375	147.8
[M+Na]+	249.04569	161.4
[M+NH4]+	244.09029	154.1
[M+K]+	265.01963	148.8
[M-H]-	225.04919	146.2
[M+Na-2H]-	247.03114	154.6
[M]+	226.05592	149.0
[M]-	226.05702	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe