CID 135434904

Chembl160323

Structural Information

Molecular Formula

C₁₈H₂₀N₄O₂

SMILES

COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCC3)C#N

InChI

InChI=1S/C18H20N4O2/c1-24-14-9-7-12(8-10-14)16-15(11-19)17(23)22-18(21-16)20-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,20,21,22,23)

InChIKey

IQJSVLNFZCYRKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 324.15863 Da
Monoisotopic Mass: 2.4
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]+	325.165906	177.5
[M+Na]+	347.147848	185.0
[M-H]-	323.151354	180.4
[M+NH4]+	342.192453	185.8
[M+K]+	363.121788	177.7
[M+H-H2O]+	307.155890	160.5
[M+HCOO]-	369.156831	191.2
[M+CH3COO]-	383.172481	184.6
[M+Na-2H]-	345.133296	179.3
[M]+	324.15808142	167.9
[M]-	324.15917858	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe