CID 488273

Chembl44721

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₃

SMILES

CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC(=CC=C2)N=[N+]=[N-]

InChI

InChI=1S/C16H19N5O3/c1-3-13-14(9-11-6-5-7-12(8-11)19-20-17)21(10-24-4-2)16(23)18-15(13)22/h5-8H,3-4,9-10H2,1-2H3,(H,18,22,23)

InChIKey

ZKXMNVIXUJOOBR-UHFFFAOYSA-N

Compound name

6-[(3-azidophenyl)methyl]-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1488 Da
Monoisotopic Mass: 3.2
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]+	330.156076	176.4
[M+Na]+	352.138018	184.6
[M-H]-	328.141524	182.5
[M+NH4]+	347.182623	187.4
[M+K]+	368.111958	174.9
[M+H-H2O]+	312.146060	170.5
[M+HCOO]-	374.147001	203.4
[M+CH3COO]-	388.162651	211.2
[M+Na-2H]-	350.123466	184.0
[M]+	329.14825142	177.6
[M]-	329.14934858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.