CID 461304

Schembl6060864

Structural Information

Molecular Formula
C12H16BClN4O2
SMILES
B1(OCCCO1)CCCCN2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C12H16BClN4O2/c14-11-10-12(16-8-15-11)18(9-17-10)5-2-1-4-13-19-6-3-7-20-13/h8-9H,1-7H2
InChIKey
ILHSDKSNILUFLS-UHFFFAOYSA-N
Compound name
6-chloro-9-[4-(1,3,2-dioxaborinan-2-yl)butyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.10547 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11275 165.2
[M+Na]+ 317.09469 174.1
[M-H]- 293.09819 167.7
[M+NH4]+ 312.13929 175.8
[M+K]+ 333.06863 171.0
[M+H-H2O]+ 277.10273 154.7
[M+HCOO]- 339.10367 175.7
[M+CH3COO]- 353.11932 175.5
[M+Na-2H]- 315.08014 170.2
[M]+ 294.10492 168.9
[M]- 294.10602 168.9
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