CID 486309

6-amino-2-(4-methoxyphenylthio)benzenecarbonitrile

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS

SMILES

COC1=CC=C(C=C1)SC2=CC=CC(=C2C#N)N

InChI

InChI=1S/C14H12N2OS/c1-17-10-5-7-11(8-6-10)18-14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3

InChIKey

YQJXGFCLYVGNMC-UHFFFAOYSA-N

Compound name

2-amino-6-(4-methoxyphenyl)sulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.06705 Da
Monoisotopic Mass: 3.6
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]+	257.074326	163.6
[M+Na]+	279.056268	174.7
[M-H]-	255.059774	169.6
[M+NH4]+	274.100873	179.2
[M+K]+	295.030208	168.9
[M+H-H2O]+	239.064310	150.2
[M+HCOO]-	301.065251	179.7
[M+CH3COO]-	315.080901	207.2
[M+Na-2H]-	277.041716	165.3
[M]+	256.06650142	160.3
[M]-	256.06759858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.