CID 430929

Chembl331332

Structural Information

Molecular Formula

C₁₆H₂₁N₅O₂

SMILES

CCOC(=O)NC1=NC(=C(C(=C1)NCCC2=CC=CC=C2)N)N

InChI

InChI=1S/C16H21N5O2/c1-2-23-16(22)21-13-10-12(14(17)15(18)20-13)19-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,17H2,1H3,(H4,18,19,20,21,22)

InChIKey

JRGDOPLKTBXSJA-UHFFFAOYSA-N

Compound name

ethyl N-[5,6-diamino-4-(2-phenylethylamino)pyridin-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 315.16953 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]+	316.17681	173.7
[M+Na]+	338.15875	178.7
[M-H]-	314.16225	178.3
[M+NH4]+	333.20335	185.2
[M+K]+	354.13269	174.9
[M+H-H2O]+	298.16679	163.9
[M+HCOO]-	360.16773	198.5
[M+CH3COO]-	374.18338	216.7
[M+Na-2H]-	336.14420	177.3
[M]+	315.16898	171.8
[M]-	315.17008	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe