CID 3087890

3-pyridinecarbonitrile, 1,4-dihydro-5-acetyl-2-mercapto-6-methyl-4-phenyl-, monosodium salt

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

CC1=C(C(C(=C(N1)S)C#N)C2=CC=CC=C2)C(=O)C

InChI

InChI=1S/C15H14N2OS/c1-9-13(10(2)18)14(11-6-4-3-5-7-11)12(8-16)15(19)17-9/h3-7,14,17,19H,1-2H3

InChIKey

OSXCXQRKZHSHCB-UHFFFAOYSA-N

Compound name

5-acetyl-6-methyl-4-phenyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.08267 Da
Monoisotopic Mass: 2.2
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]+	271.089946	165.9
[M+Na]+	293.071888	176.5
[M-H]-	269.075394	169.8
[M+NH4]+	288.116493	179.7
[M+K]+	309.045828	170.5
[M+H-H2O]+	253.079930	152.4
[M+HCOO]-	315.080871	176.9
[M+CH3COO]-	329.096521	207.5
[M+Na-2H]-	291.057336	164.9
[M]+	270.08212142	161.2
[M]-	270.08321858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.