CID 56998

G100

Structural Information

Molecular Formula

C₁₂H₁₉N₅O₃

SMILES

CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h5-7H2,1-4H3,(H,13,14)

InChIKey

ZZQHGKMTMAORFI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 0
Patents: 281.1488 Da
Monoisotopic Mass: 0.1
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]+	282.156076	164.1
[M+Na]+	304.138018	177.3
[M-H]-	280.141524	165.3
[M+NH4]+	299.182623	178.6
[M+K]+	320.111958	173.5
[M+H-H2O]+	264.146060	155.7
[M+HCOO]-	326.147001	186.2
[M+CH3COO]-	340.162651	205.5
[M+Na-2H]-	302.123466	168.1
[M]+	281.14825142	172.5
[M]-	281.14934858	172.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.