CID 6439557

5-(2-cyanovinyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C12H13N3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C#N)CO)O
InChI
InChI=1S/C12H13N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h1-2,5,8-10,16-17H,4,6H2,(H,14,18,19)/b2-1+/t8-,9+,10+/m0/s1
InChIKey
USIRYNCTCFVRQR-HFVMFMDWSA-N
Compound name
(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

279.0855 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09278 159.2
[M+Na]+ 302.07472 169.4
[M-H]- 278.07822 159.4
[M+NH4]+ 297.11932 169.5
[M+K]+ 318.04866 165.2
[M+H-H2O]+ 262.08276 145.0
[M+HCOO]- 324.08370 172.2
[M+CH3COO]- 338.09935 201.4
[M+Na-2H]- 300.06017 159.5
[M]+ 279.08495 153.0
[M]- 279.08605 153.0
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.