CID 452061

8br-dda

Structural Information

Molecular Formula
C10H12BrN5O2
SMILES
C1C[C@@H](O[C@@H]1CO)N2C3=NC=NC(=C3N=C2Br)N
InChI
InChI=1S/C10H12BrN5O2/c11-10-15-7-8(12)13-4-14-9(7)16(10)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,13,14)/t5-,6+/m0/s1
InChIKey
GJDDMLRZHBSEJS-NTSWFWBYSA-N
Compound name
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.01743 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02471 159.9
[M+Na]+ 336.00665 173.2
[M-H]- 312.01015 165.3
[M+NH4]+ 331.05125 175.6
[M+K]+ 351.98059 162.6
[M+H-H2O]+ 296.01469 158.1
[M+HCOO]- 358.01563 176.7
[M+CH3COO]- 372.03128 173.2
[M+Na-2H]- 333.99210 164.0
[M]+ 313.01688 178.8
[M]- 313.01798 178.8
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

patents stripe