CID 489669

Chembl3142668

Structural Information

Molecular Formula
C9H12BrN5O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C(C(C(=O)NC2=O)Br)N=[N+]=[N-])CO)O
InChI
InChI=1S/C9H12BrN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4+,5+,6?,7?/m0/s1
InChIKey
PANTYWCXSQKMCQ-YXLNOIRLSA-N
Compound name
6-azido-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.00217 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00945 168.3
[M+Na]+ 371.99139 176.5
[M-H]- 347.99489 174.1
[M+NH4]+ 367.03599 181.0
[M+K]+ 387.96533 160.8
[M+H-H2O]+ 331.99943 169.4
[M+HCOO]- 394.00037 185.2
[M+CH3COO]- 408.01602 202.0
[M+Na-2H]- 369.97684 173.2
[M]+ 349.00162 180.1
[M]- 349.00272 180.1
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.