CID 135434903

Chembl423782

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₂

SMILES

CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)OC

InChI

InChI=1S/C16H18N4O2/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21)

InChIKey

WWGONTXLHPMWKT-UHFFFAOYSA-N

Compound name

2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.14297 Da
Monoisotopic Mass: 1.9
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]+	299.150246	169.9
[M+Na]+	321.132188	179.3
[M-H]-	297.135694	171.3
[M+NH4]+	316.176793	180.0
[M+K]+	337.106128	173.7
[M+H-H2O]+	281.140230	153.9
[M+HCOO]-	343.141171	187.0
[M+CH3COO]-	357.156821	214.9
[M+Na-2H]-	319.117636	173.1
[M]+	298.14242142	165.8
[M]-	298.14351858	165.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.