CID 6475928

4'-ethynyl-5-bromovinyl-2'-deoxyuridine

Structural Information

Molecular Formula
C13H13BrN2O5
SMILES
C#CC1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)CO
InChI
InChI=1S/C13H13BrN2O5/c1-2-13(7-17)9(18)5-10(21-13)16-6-8(3-4-14)11(19)15-12(16)20/h1,3-4,6,9-10,17-18H,5,7H2,(H,15,19,20)/b4-3+/t9-,10+,13?/m0/s1
InChIKey
BVYDAIDFEPEMRB-KXYVXNGASA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0008 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00808 163.6
[M+Na]+ 378.99002 177.8
[M-H]- 354.99352 164.5
[M+NH4]+ 374.03462 176.5
[M+K]+ 394.96396 164.3
[M+H-H2O]+ 338.99806 156.9
[M+HCOO]- 400.99900 174.8
[M+CH3COO]- 415.01465 205.2
[M+Na-2H]- 376.97547 165.5
[M]+ 356.00025 174.6
[M]- 356.00135 174.6
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.