CID 936440

108871-83-6

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCOCC3

InChI

InChI=1S/C12H17N5O3/c1-15-10-9(11(18)16(2)12(15)19)13-8(14-10)7-17-3-5-20-6-4-17/h3-7H2,1-2H3,(H,13,14)

InChIKey

LCERBYPUIJYGQA-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 279.13315 Da
Monoisotopic Mass: -0.9
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]+	280.140426	165.9
[M+Na]+	302.122368	177.2
[M-H]-	278.125874	167.1
[M+NH4]+	297.166973	176.3
[M+K]+	318.096308	172.9
[M+H-H2O]+	262.130410	156.1
[M+HCOO]-	324.131351	180.1
[M+CH3COO]-	338.147001	176.4
[M+Na-2H]-	300.107816	168.6
[M]+	279.13260142	167.0
[M]-	279.13369858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe