CID 454352

145901-82-2

Structural Information

Molecular Formula

C₁₆H₁₇N₃O

SMILES

CCC1=C(NC(=O)C(=C1)NCC2=CC=CC=C2C#N)C

InChI

InChI=1S/C16H17N3O/c1-3-12-8-15(16(20)19-11(12)2)18-10-14-7-5-4-6-13(14)9-17/h4-8,18H,3,10H2,1-2H3,(H,19,20)

InChIKey

WLCJXOPPMUGROU-UHFFFAOYSA-N

Compound name

2-[[(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)amino]methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.13718 Da
Monoisotopic Mass: 2.3
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]+	268.144456	165.6
[M+Na]+	290.126398	175.7
[M-H]-	266.129904	168.6
[M+NH4]+	285.171003	178.4
[M+K]+	306.100338	169.2
[M+H-H2O]+	250.134440	150.9
[M+HCOO]-	312.135381	183.9
[M+CH3COO]-	326.151031	210.5
[M+Na-2H]-	288.111846	168.6
[M]+	267.13663142	160.0
[M]-	267.13772858	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.