CID 3011533

Chembl3251333

Structural Information

Molecular Formula
C9H10BrN5O5
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CN=[N+]=[N-])O)O)Br
InChI
InChI=1S/C9H10BrN5O5/c10-3-2-15(9(19)13-7(3)18)8-6(17)5(16)4(20-8)1-12-14-11/h2,4-6,8,16-17H,1H2,(H,13,18,19)/t4-,5-,6+,8-/m1/s1
InChIKey
MYHKQVDCHSQMHC-MNCSTQPFSA-N
Compound name
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.98654 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.99382 163.9
[M+Na]+ 369.97576 174.7
[M-H]- 345.97926 170.8
[M+NH4]+ 365.02036 177.0
[M+K]+ 385.94970 158.6
[M+H-H2O]+ 329.98380 164.8
[M+HCOO]- 391.98474 184.8
[M+CH3COO]- 406.00039 201.0
[M+Na-2H]- 367.96121 171.3
[M]+ 346.98599 179.6
[M]- 346.98709 179.6
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

No patent data available for this compound.