CID 56998

Caffeine, 8-((3-methoxypropyl)amino)-

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

0
References

0
Patents

281.1488 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15608 164.8
[M+Na]+ 304.13802 177.5
[M+NH4]+ 299.18262 169.2
[M+K]+ 320.11196 174.4
[M-H]- 280.14152 163.7
[M+Na-2H]- 302.12347 167.7
[M]+ 281.14825 165.9
[M]- 281.14935 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.