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 164.1
[M+Na]+ 304.13802 177.3
[M-H]- 280.14152 165.3
[M+NH4]+ 299.18262 178.6
[M+K]+ 320.11196 173.5
[M+H-H2O]+ 264.14606 155.7
[M+HCOO]- 326.14700 186.2
[M+CH3COO]- 340.16265 205.5
[M+Na-2H]- 302.12347 168.1
[M]+ 281.14825 172.5
[M]- 281.14935 172.5
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.