CID 111890

68957-36-8

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₂

SMILES

CC1=CC(=O)N(C(=C1C#N)O)C2=CC=C(C=C2)N

InChI

InChI=1S/C13H11N3O2/c1-8-6-12(17)16(13(18)11(8)7-14)10-4-2-9(15)3-5-10/h2-6,18H,15H2,1H3

InChIKey

PTVYZHHPMDEDLL-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.08513 Da
Monoisotopic Mass: 1.0
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]+	242.092406	157.4
[M+Na]+	264.074348	169.3
[M-H]-	240.077854	160.9
[M+NH4]+	259.118953	171.2
[M+K]+	280.048288	164.1
[M+H-H2O]+	224.082390	143.4
[M+HCOO]-	286.083331	176.3
[M+CH3COO]-	300.098981	205.0
[M+Na-2H]-	262.059796	160.2
[M]+	241.08458142	151.7
[M]-	241.08567858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe