CID 461299

6-chloro-9-(4-dihydroxyborylbutyl)purine

Structural Information

Molecular Formula
C9H12BClN4O2
SMILES
B(CCCCN1C=NC2=C1N=CN=C2Cl)(O)O
InChI
InChI=1S/C9H12BClN4O2/c11-8-7-9(13-5-12-8)15(6-14-7)4-2-1-3-10(16)17/h5-6,16-17H,1-4H2
InChIKey
UQLJVMUMYFKSJI-UHFFFAOYSA-N
Compound name
4-(6-chloropurin-9-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

254.07419 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08147 151.7
[M+Na]+ 277.06341 162.3
[M-H]- 253.06691 148.7
[M+NH4]+ 272.10801 166.0
[M+K]+ 293.03735 157.1
[M+H-H2O]+ 237.07145 143.7
[M+HCOO]- 299.07239 164.5
[M+CH3COO]- 313.08804 187.9
[M+Na-2H]- 275.04886 157.0
[M]+ 254.07364 156.0
[M]- 254.07474 156.0
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