CID 298414

2-((6-chloro-9h-purin-9-yl)methyl)quinuclidin-3-one

Structural Information

Molecular Formula
C13H14ClN5O
SMILES
C1CN2CCC1C(=O)C2CN3C=NC4=C3N=CN=C4Cl
InChI
InChI=1S/C13H14ClN5O/c14-12-10-13(16-6-15-12)19(7-17-10)5-9-11(20)8-1-3-18(9)4-2-8/h6-9H,1-5H2
InChIKey
MDEKEXQQRQWYFV-UHFFFAOYSA-N
Compound name
2-[(6-chloropurin-9-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

291.08868 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09596 161.1
[M+Na]+ 314.07790 170.1
[M-H]- 290.08140 156.0
[M+NH4]+ 309.12250 177.7
[M+K]+ 330.05184 164.4
[M+H-H2O]+ 274.08594 151.4
[M+HCOO]- 336.08688 164.5
[M+CH3COO]- 350.10253 169.7
[M+Na-2H]- 312.06335 169.8
[M]+ 291.08813 166.0
[M]- 291.08923 166.0
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

patents stripe