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 167.9
[M+Na]+ 314.15875 178.0
[M-H]- 290.16225 171.2
[M+NH4]+ 309.20335 179.3
[M+K]+ 330.13269 176.7
[M+H-H2O]+ 274.16679 156.1
[M+HCOO]- 336.16773 183.5
[M+CH3COO]- 350.18338 178.1
[M+Na-2H]- 312.14420 169.7
[M]+ 291.16898 166.5
[M]- 291.17008 166.5
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.