CID 452166

5-clddu

Structural Information

Molecular Formula
C9H11ClN2O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)Cl
InChI
InChI=1S/C9H11ClN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7+/m0/s1
InChIKey
VMZOLVOHWONZSQ-CAHLUQPWSA-N
Compound name
5-chloro-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

246.04074 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04802 148.8
[M+Na]+ 269.02996 159.1
[M-H]- 245.03346 151.5
[M+NH4]+ 264.07456 163.7
[M+K]+ 285.00390 155.2
[M+H-H2O]+ 229.03800 142.4
[M+HCOO]- 291.03894 162.5
[M+CH3COO]- 305.05459 183.5
[M+Na-2H]- 267.01541 151.3
[M]+ 246.04019 149.7
[M]- 246.04129 149.7
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