CID 135524685

3-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]propyl-bromooxy-phosphinic acid

Structural Information

Molecular Formula
C9H13BrN5O5P
SMILES
C1=NC2=C(N1COCCCP(=O)(O)OBr)N=C(NC2=O)N
InChI
InChI=1S/C9H13BrN5O5P/c10-20-21(17,18)3-1-2-19-5-15-4-12-6-7(15)13-9(11)14-8(6)16/h4H,1-3,5H2,(H,17,18)(H3,11,13,14,16)
InChIKey
UIEFTSFEFUEXDM-UHFFFAOYSA-N
Compound name
3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl-bromooxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.98376 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99104 176.1
[M+Na]+ 403.97298 187.6
[M-H]- 379.97648 175.2
[M+NH4]+ 399.01758 187.9
[M+K]+ 419.94692 176.3
[M+H-H2O]+ 363.98102 171.5
[M+HCOO]- 425.98196 196.3
[M+CH3COO]- 439.99761 208.0
[M+Na-2H]- 401.95843 180.3
[M]+ 380.98321 198.0
[M]- 380.98431 198.0
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

No patent data available for this compound.