CID 91494

5-bromouridine

Structural Information

Molecular Formula
C9H11BrN2O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Br
InChI
InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
InChIKey
AGFIRQJZCNVMCW-UAKXSSHOSA-N
Compound name
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

103
References

21657
Patents

321.98004 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.98732 158.0
[M+Na]+ 344.96926 170.2
[M-H]- 320.97276 161.3
[M+NH4]+ 340.01386 171.6
[M+K]+ 360.94320 159.0
[M+H-H2O]+ 304.97730 157.2
[M+HCOO]- 366.97824 171.4
[M+CH3COO]- 380.99389 192.7
[M+Na-2H]- 342.95471 160.0
[M]+ 321.97949 175.5
[M]- 321.98059 175.5
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