CID 512151

Chembl305824

Structural Information

Molecular Formula

C₂₁H₃₁N₃O₃

SMILES

CCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCOC

InChI

InChI=1S/C21H31N3O3/c1-3-4-5-6-7-8-9-17-10-12-18(13-11-17)22-19-16-20(25)23-21(26)24(19)14-15-27-2/h10-13,16,22H,3-9,14-15H2,1-2H3,(H,23,25,26)

InChIKey

ACNRTHBCFZXSKK-UHFFFAOYSA-N

Compound name

1-(2-methoxyethyl)-6-(4-octylanilino)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 373.23654 Da
Monoisotopic Mass: 4.9
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]+	374.24382	192.6
[M+Na]+	396.22576	198.6
[M-H]-	372.22926	194.7
[M+NH4]+	391.27036	201.3
[M+K]+	412.19970	192.4
[M+H-H2O]+	356.23380	182.0
[M+HCOO]-	418.23474	212.3
[M+CH3COO]-	432.25039	220.3
[M+Na-2H]-	394.21121	194.1
[M]+	373.23599	196.9
[M]-	373.23709	196.9

Literature stripe

literature stripe

Patent stripe

patents stripe