CID 6035

5-bromo-2'-deoxyuridine

Structural Information

Molecular Formula
C9H11BrN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O
InChI
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
WOVKYSAHUYNSMH-RRKCRQDMSA-N
Compound name
5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

13322
References

66191
Patents

305.98514 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.99242 155.2
[M+Na]+ 328.97436 167.5
[M-H]- 304.97786 159.6
[M+NH4]+ 324.01896 170.1
[M+K]+ 344.94830 156.5
[M+H-H2O]+ 288.98240 154.4
[M+HCOO]- 350.98334 170.1
[M+CH3COO]- 364.99899 191.1
[M+Na-2H]- 326.95981 158.3
[M]+ 305.98459 172.8
[M]- 305.98569 172.8
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