CID 60816

Enazadrem

Structural Information

Molecular Formula

C₁₈H₂₅N₃O

SMILES

CC1=C(C(=NC(=N1)NCCCCCCC2=CC=CC=C2)C)O

InChI

InChI=1S/C18H25N3O/c1-14-17(22)15(2)21-18(20-14)19-13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,22H,3-4,6,9-10,13H2,1-2H3,(H,19,20,21)

InChIKey

NRGYTONERIQIBW-UHFFFAOYSA-N

Compound name

4,6-dimethyl-2-(6-phenylhexylamino)pyrimidin-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 865
Patents: 299.19977 Da
Monoisotopic Mass: 4.7
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]+	300.207046	174.7
[M+Na]+	322.188988	181.0
[M-H]-	298.192494	177.0
[M+NH4]+	317.233593	186.5
[M+K]+	338.162928	175.3
[M+H-H2O]+	282.197030	165.0
[M+HCOO]-	344.197971	194.8
[M+CH3COO]-	358.213621	207.2
[M+Na-2H]-	320.174436	178.5
[M]+	299.19922142	176.2
[M]-	299.20031858	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe