CID 3041124

Ac1miaim

Structural Information

Molecular Formula

C₉H₁₃N₅O₂

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN

InChI

InChI=1S/C9H13N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h4,10H2,1-3H3

InChIKey

UOFVAHNRXGNWKA-UHFFFAOYSA-N

Compound name

8-(aminomethyl)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 223.10692 Da
Monoisotopic Mass: -1.2
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]+	224.11420	148.7
[M+Na]+	246.09614	163.6
[M-H]-	222.09964	149.9
[M+NH4]+	241.14074	165.4
[M+K]+	262.07008	159.4
[M+H-H2O]+	206.10418	141.1
[M+HCOO]-	268.10512	171.0
[M+CH3COO]-	282.12077	193.8
[M+Na-2H]-	244.08159	153.1
[M]+	223.10637	153.7
[M]-	223.10747	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe