CID 129626334

5-pyrimidinecarboxamide, 2-amino-n-1-azabicyclo(2.2.2)oct-3-yl-4-methoxy-, hydrate (2:1)

Structural Information

Molecular Formula
C13H19N5O2
SMILES
COC1=NC(=NC=C1C(=O)N)NC2CN3CCC2CC3
InChI
InChI=1S/C13H19N5O2/c1-20-12-9(11(14)19)6-15-13(17-12)16-10-7-18-4-2-8(10)3-5-18/h6,8,10H,2-5,7H2,1H3,(H2,14,19)(H,15,16,17)
InChIKey
BDYVBEHZWJYUHZ-UHFFFAOYSA-N
Compound name
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methoxypyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.15387 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.161146 159.8
[M+Na]+ 300.143088 163.3
[M-H]- 276.146594 155.0
[M+NH4]+ 295.187693 175.2
[M+K]+ 316.117028 160.9
[M+H-H2O]+ 260.151130 151.5
[M+HCOO]- 322.152071 169.1
[M+CH3COO]- 336.167721 167.5
[M+Na-2H]- 298.128536 169.9
[M]+ 277.15332142 159.7
[M]- 277.15441858 159.7
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.