CID 145681

5-nitro-2'-deoxyuridine

Structural Information

Molecular Formula
C9H11N3O7
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)[O-])CO)O
InChI
InChI=1S/C9H11N3O7/c13-3-6-5(14)1-7(19-6)11-2-4(12(17)18)8(15)10-9(11)16/h2,5-7,13-14H,1,3H2,(H,10,15,16)/t5-,6+,7+/m0/s1
InChIKey
USBZWPXQQCSGAV-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

23
Patents

273.0597 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06698 152.8
[M+Na]+ 296.04892 160.5
[M-H]- 272.05242 154.9
[M+NH4]+ 291.09352 163.9
[M+K]+ 312.02286 154.2
[M+H-H2O]+ 256.05696 150.2
[M+HCOO]- 318.05790 170.8
[M+CH3COO]- 332.07355 182.2
[M+Na-2H]- 294.03437 157.8
[M]+ 273.05915 150.2
[M]- 273.06025 150.2
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