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

literature stripe

Patent stripe

patents stripe