CID 936782

578744-11-3

Structural Information

Molecular Formula
C14H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCCCCC3
InChI
InChI=1S/C14H21N5O2/c1-16-12-11(13(20)17(2)14(16)21)19(9-15-12)10-18-7-5-3-4-6-8-18/h9H,3-8,10H2,1-2H3
InChIKey
UJUCFEWIQZDVPC-UHFFFAOYSA-N
Compound name
7-(azepan-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.16953 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.17681 168.3
[M+Na]+ 314.15875 179.7
[M+NH4]+ 309.20335 173.1
[M+K]+ 330.13269 177.1
[M-H]- 290.16225 168.5
[M+Na-2H]- 312.14420 172.5
[M]+ 291.16898 169.8
[M]- 291.17008 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.