CID 3005551

160109-86-4

Structural Information

Molecular Formula
C12H16Cl2N2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(Cl)Cl
InChI
InChI=1S/C12H16Cl2N2O6/c1-21-9(10(13)14)5-3-16(12(20)15-11(5)19)8-2-6(18)7(4-17)22-8/h3,6-10,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,8+,9?/m0/s1
InChIKey
IAGUAHRHPOSRCK-VCWZQCKKSA-N
Compound name
5-(2,2-dichloro-1-methoxyethyl)-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

1
References

0
Patents

354.03854 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04582 170.0
[M+Na]+ 377.02776 178.6
[M-H]- 353.03126 171.1
[M+NH4]+ 372.07236 180.3
[M+K]+ 393.00170 174.7
[M+H-H2O]+ 337.03580 164.4
[M+HCOO]- 399.03674 174.8
[M+CH3COO]- 413.05239 202.6
[M+Na-2H]- 375.01321 167.7
[M]+ 354.03799 173.5
[M]- 354.03909 173.5
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.