CID 3088305

Brn 5613531

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₃S

SMILES

CC(=O)C1C(C(=C(NC1(C)O)SCC(=O)N)C#N)C2=CN=CC=C2

InChI

InChI=1S/C16H18N4O3S/c1-9(21)14-13(10-4-3-5-19-7-10)11(6-17)15(20-16(14,2)23)24-8-12(18)22/h3-5,7,13-14,20,23H,8H2,1-2H3,(H2,18,22)

InChIKey

LOHPJONPZHJLQD-UHFFFAOYSA-N

Compound name

2-[(3-acetyl-5-cyano-2-hydroxy-2-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.10995 Da
Monoisotopic Mass: 0.2
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]+	347.117226	183.6
[M+Na]+	369.099168	191.5
[M-H]-	345.102674	183.8
[M+NH4]+	364.143773	193.2
[M+K]+	385.073108	186.0
[M+H-H2O]+	329.107210	169.9
[M+HCOO]-	391.108151	190.1
[M+CH3COO]-	405.123801	218.7
[M+Na-2H]-	367.084616	181.4
[M]+	346.10940142	176.8
[M]-	346.11049858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.