CID 3013276

Chembl185377

Structural Information

Molecular Formula

C₁₆H₂₁N₅O

SMILES

CC1=C(C(=NC(=N1)NC(=NCCC2=CC=CC=C2)N)C)OC

InChI

InChI=1S/C16H21N5O/c1-11-14(22-3)12(2)20-16(19-11)21-15(17)18-10-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H3,17,18,19,20,21)

InChIKey

RQLSIDYVMUIDQQ-UHFFFAOYSA-N

Compound name

1-(5-methoxy-4,6-dimethylpyrimidin-2-yl)-2-(2-phenylethyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 299.17462 Da
Monoisotopic Mass: 2.0
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]+	300.181896	172.9
[M+Na]+	322.163838	179.4
[M-H]-	298.167344	178.1
[M+NH4]+	317.208443	185.2
[M+K]+	338.137778	175.5
[M+H-H2O]+	282.171880	162.5
[M+HCOO]-	344.172821	197.4
[M+CH3COO]-	358.188471	214.6
[M+Na-2H]-	320.149286	177.5
[M]+	299.17407142	173.6
[M]-	299.17516858	173.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.