CID 512153

Chembl80767

Structural Information

Molecular Formula

C₂₀H₂₉N₃O₂

SMILES

CCCCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C20H29N3O2/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)21-18-15-19(24)23-20(25)22-18/h11-15H,2-10H2,1H3,(H3,21,22,23,24,25)

InChIKey

OLXPBVQHJQBLNP-UHFFFAOYSA-N

Compound name

6-(4-decylanilino)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 343.22598 Da
Monoisotopic Mass: 5.9
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]+	344.23326	185.1
[M+Na]+	366.21520	190.4
[M-H]-	342.21870	185.6
[M+NH4]+	361.25980	194.1
[M+K]+	382.18914	182.8
[M+H-H2O]+	326.22324	175.1
[M+HCOO]-	388.22418	203.5
[M+CH3COO]-	402.23983	211.6
[M+Na-2H]-	364.20065	187.4
[M]+	343.22543	185.4
[M]-	343.22653	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe