CID 3154180

476481-00-2

Structural Information

Molecular Formula
C14H18N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCC#N
InChI
InChI=1S/C14H18N6O3/c1-17-11-10(12(21)18(2)14(17)22)20(5-3-4-15)13(16-11)19-6-8-23-9-7-19/h3,5-9H2,1-2H3
InChIKey
MQTXDDWOXDUGJU-UHFFFAOYSA-N
Compound name
3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14404 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15132 167.0
[M+Na]+ 341.13326 178.9
[M-H]- 317.13676 166.8
[M+NH4]+ 336.17786 174.7
[M+K]+ 357.10720 174.1
[M+H-H2O]+ 301.14130 149.4
[M+HCOO]- 363.14224 178.3
[M+CH3COO]- 377.15789 175.5
[M+Na-2H]- 339.11871 168.4
[M]+ 318.14349 164.6
[M]- 318.14459 164.6
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.