CID 129626334

2-amino-n-1-azabicyclo(2.2.2)oct-3-yl-4-methoxy-5-pyrimidinecarboxamide 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]+ 278.16115 159.8
[M+Na]+ 300.14309 163.3
[M-H]- 276.14659 155.0
[M+NH4]+ 295.18769 175.2
[M+K]+ 316.11703 160.9
[M+H-H2O]+ 260.15113 151.5
[M+HCOO]- 322.15207 169.1
[M+CH3COO]- 336.16772 167.5
[M+Na-2H]- 298.12854 169.9
[M]+ 277.15332 159.7
[M]- 277.15442 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.