CID 477452

2-(4-methoxy-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS

SMILES

COC1=CC=C(C=C1)CSC2=NC=CC(=C2)C#N

InChI

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

InChIKey

YWDSDAAWXYWDAT-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.06705 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]+	257.074326	159.8
[M+Na]+	279.056268	170.8
[M-H]-	255.059774	164.6
[M+NH4]+	274.100873	174.4
[M+K]+	295.030208	165.3
[M+H-H2O]+	239.064310	145.5
[M+HCOO]-	301.065251	174.6
[M+CH3COO]-	315.080901	170.5
[M+Na-2H]-	277.041716	162.8
[M]+	256.06650142	158.1
[M]-	256.06759858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.