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

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]+	280.14043	165.9
[M+Na]+	302.12237	178.6
[M-H]-	278.12587	168.8
[M+NH4]+	297.16697	177.3
[M+K]+	318.09631	175.0
[M+H-H2O]+	262.13041	156.1
[M+HCOO]-	324.13135	181.5
[M+CH3COO]-	338.14700	177.4
[M+Na-2H]-	300.10782	168.3
[M]+	279.13260	169.2
[M]-	279.13370	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe