CID 152162

5-(3-chloropropyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C12H17ClN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCCl)CO)O
InChI
InChI=1S/C12H17ClN2O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h5,8-10,16-17H,1-4,6H2,(H,14,18,19)/t8-,9+,10+/m0/s1
InChIKey
NRZOXEUJFYCPSL-IVZWLZJFSA-N
Compound name
5-(3-chloropropyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

127
Patents

304.0826 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08988 165.2
[M+Na]+ 327.07182 174.4
[M-H]- 303.07532 166.5
[M+NH4]+ 322.11642 177.2
[M+K]+ 343.04576 169.6
[M+H-H2O]+ 287.07986 158.6
[M+HCOO]- 349.08080 176.6
[M+CH3COO]- 363.09645 193.9
[M+Na-2H]- 325.05727 165.2
[M]+ 304.08205 167.2
[M]- 304.08315 167.2
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

No patent data available for this compound.