CID 35697

Caffeine, 8-morpholino-

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C12H17N5O3/c1-14-8-9(15(2)12(19)16(3)10(8)18)13-11(14)17-4-6-20-7-5-17/h4-7H2,1-3H3
InChIKey
LZQBJEYAJKIENE-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1
Patents

279.13315 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 164.1
[M+Na]+ 302.12237 178.6
[M+NH4]+ 297.16697 169.3
[M+K]+ 318.09631 175.8
[M-H]- 278.12587 165.6
[M+Na-2H]- 300.10782 167.8
[M]+ 279.13260 166.4
[M]- 279.13370 166.4
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.