CID 64129

8-aminocaffeine

Structural Information

Molecular Formula
C8H11N5O2
SMILES
CN1C2=C(N=C1N)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H11N5O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3,(H2,9,10)
InChIKey
PQEIUJGJYPUELF-UHFFFAOYSA-N
Compound name
8-amino-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

209.09128 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09856 144.1
[M+Na]+ 232.08050 159.5
[M-H]- 208.08400 145.5
[M+NH4]+ 227.12510 161.4
[M+K]+ 248.05444 155.5
[M+H-H2O]+ 192.08854 136.8
[M+HCOO]- 254.08948 166.8
[M+CH3COO]- 268.10513 190.9
[M+Na-2H]- 230.06595 149.0
[M]+ 209.09073 148.8
[M]- 209.09183 148.8
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

patents stripe