CID 506589

Schembl259672

Structural Information

Molecular Formula

C₉H₁₄N₆O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(CN)N

InChI

InChI=1S/C9H14N6O2/c1-14-7-5(8(16)15(2)9(14)17)12-6(13-7)4(11)3-10/h4H,3,10-11H2,1-2H3,(H,12,13)

InChIKey

QVCQFVYUAAJSFW-UHFFFAOYSA-N

Compound name

8-(1,2-diaminoethyl)-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 91
Patents: 238.11783 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]+	239.12511	153.3
[M+Na]+	261.10705	165.6
[M-H]-	237.11055	152.6
[M+NH4]+	256.15165	167.8
[M+K]+	277.08099	161.0
[M+H-H2O]+	221.11509	145.5
[M+HCOO]-	283.11603	173.6
[M+CH3COO]-	297.13168	195.9
[M+Na-2H]-	259.09250	156.5
[M]+	238.11728	153.9
[M]-	238.11838	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe