CID 461303

4-(2,6-dichloropurin-9-yl)butylboronic acid

Structural Information

Molecular Formula
C9H11BCl2N4O2
SMILES
B(CCCCN1C=NC2=C1N=C(N=C2Cl)Cl)(O)O
InChI
InChI=1S/C9H11BCl2N4O2/c11-7-6-8(15-9(12)14-7)16(5-13-6)4-2-1-3-10(17)18/h5,17-18H,1-4H2
InChIKey
WNTCCIMBMKKUDO-UHFFFAOYSA-N
Compound name
4-(2,6-dichloropurin-9-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.03522 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04250 156.0
[M+Na]+ 311.02444 167.5
[M-H]- 287.02794 152.6
[M+NH4]+ 306.06904 169.5
[M+K]+ 326.99838 161.4
[M+H-H2O]+ 271.03248 148.5
[M+HCOO]- 333.03342 163.5
[M+CH3COO]- 347.04907 193.6
[M+Na-2H]- 309.00989 159.8
[M]+ 288.03467 161.3
[M]- 288.03577 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.