CID 5276666

Chembl414848

Structural Information

Molecular Formula

C₁₅H₁₅N₃O₃

SMILES

CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)/C=C/C(=O)N

InChI

InChI=1S/C15H15N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-8H,9H2,1H3,(H2,16,19)(H,17,20,21)/b7-6+

InChIKey

FMDMDAHYFGGJDW-VOTSOKGWSA-N

Compound name

(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 285.11133 Da
Monoisotopic Mass: 0.4
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]+	286.11861	165.0
[M+Na]+	308.10055	174.2
[M-H]-	284.10405	168.0
[M+NH4]+	303.14515	177.0
[M+K]+	324.07449	168.3
[M+H-H2O]+	268.10859	156.2
[M+HCOO]-	330.10953	185.6
[M+CH3COO]-	344.12518	200.6
[M+Na-2H]-	306.08600	167.4
[M]+	285.11078	164.2
[M]-	285.11188	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe