CID 453474

4-deoxo-5-br-azt

Structural Information

Molecular Formula
C9H10BrN5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C=NC2=O)Br)CO)N=[N+]=[N-]
InChI
InChI=1S/C9H10BrN5O3/c10-5-2-12-9(17)15(3-5)8-1-6(13-14-11)7(4-16)18-8/h2-3,6-8,16H,1,4H2/t6-,7+,8+/m0/s1
InChIKey
YZXAEWSZXFLZGL-XLPZGREQSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.9967 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.00398 159.6
[M+Na]+ 337.98592 170.2
[M-H]- 313.98942 168.5
[M+NH4]+ 333.03052 175.2
[M+K]+ 353.95986 155.4
[M+H-H2O]+ 297.99396 160.4
[M+HCOO]- 359.99490 183.1
[M+CH3COO]- 374.01055 199.7
[M+Na-2H]- 335.97137 168.6
[M]+ 314.99615 176.4
[M]- 314.99725 176.4
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.