CID 135499551

6-purinone, b(oh)2 deriv.

Structural Information

Molecular Formula
C9H13BN4O3
SMILES
B(CCCCN1C=NC2=C1N=CNC2=O)(O)O
InChI
InChI=1S/C9H13BN4O3/c15-9-7-8(11-5-12-9)14(6-13-7)4-2-1-3-10(16)17/h5-6,16-17H,1-4H2,(H,11,12,15)
InChIKey
DDEFNJCMSJYKPN-UHFFFAOYSA-N
Compound name
4-(6-oxo-1H-purin-9-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

236.10808 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11536 150.1
[M+Na]+ 259.09730 159.8
[M-H]- 235.10080 146.1
[M+NH4]+ 254.14190 163.5
[M+K]+ 275.07124 155.2
[M+H-H2O]+ 219.10534 142.1
[M+HCOO]- 281.10628 166.4
[M+CH3COO]- 295.12193 183.3
[M+Na-2H]- 257.08275 155.4
[M]+ 236.10753 151.5
[M]- 236.10863 151.5
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