CID 215461

35718-21-9

Structural Information

Molecular Formula

C₈H₁₁N₅O₂

SMILES

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

InChI

InChI=1S/C8H11N5O2/c1-12-6-5(10-4(3-9)11-6)7(14)13(2)8(12)15/h3,9H2,1-2H3,(H,10,11)

InChIKey

XMLYQLPLUFLBEC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 209.09128 Da
Monoisotopic Mass: -1.1
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]+	210.09856	144.5
[M+Na]+	232.08050	158.6
[M-H]-	208.08400	144.2
[M+NH4]+	227.12510	160.8
[M+K]+	248.05444	153.8
[M+H-H2O]+	192.08854	137.1
[M+HCOO]-	254.08948	165.7
[M+CH3COO]-	268.10513	187.2
[M+Na-2H]-	230.06595	149.7
[M]+	209.09073	147.0
[M]-	209.09183	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe