CID 452596

132194-25-3

Structural Information

Molecular Formula
C10H11BrN4O2
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=CN=C3Br
InChI
InChI=1S/C10H11BrN4O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2/t6-,7+/m0/s1
InChIKey
PDKANGATJDONQC-NKWVEPMBSA-N
Compound name
[(2S,5R)-5-(6-bromopurin-9-yl)oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

298.00653 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01381 156.1
[M+Na]+ 320.99575 169.7
[M-H]- 296.99925 161.7
[M+NH4]+ 316.04035 172.9
[M+K]+ 336.96969 159.9
[M+H-H2O]+ 281.00379 154.9
[M+HCOO]- 343.00473 172.7
[M+CH3COO]- 357.02038 170.1
[M+Na-2H]- 318.98120 161.2
[M]+ 298.00598 176.2
[M]- 298.00708 176.2
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