CID 135434878

Chembl158426

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂

SMILES

CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCO)C#N

InChI

InChI=1S/C14H14N4O2/c1-9-2-4-10(5-3-9)12-11(8-15)13(20)18-14(17-12)16-6-7-19/h2-5,19H,6-7H2,1H3,(H2,16,17,18,20)

InChIKey

AJTXJWLWQLLPSN-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 270.11166 Da
Monoisotopic Mass: 0.3
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]+	271.118936	163.7
[M+Na]+	293.100878	173.6
[M-H]-	269.104384	164.2
[M+NH4]+	288.145483	174.2
[M+K]+	309.074818	167.7
[M+H-H2O]+	253.108920	148.4
[M+HCOO]-	315.109861	180.1
[M+CH3COO]-	329.125511	207.5
[M+Na-2H]-	291.086326	167.4
[M]+	270.11111142	157.4
[M]-	270.11220858	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.