CID 514820

Dtxsid50913515

Structural Information

Molecular Formula
C12H16Cl2N2O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCCl)CCl)O
InChI
InChI=1S/C12H16Cl2N2O4/c13-3-1-2-7-6-16(12(19)15-11(7)18)10-4-8(17)9(5-14)20-10/h6,8-10,17H,1-5H2,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKey
YKUKQBOEZCQEEQ-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5S)-5-(chloromethyl)-4-hydroxyoxolan-2-yl]-5-(3-chloropropyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.0487 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05598 168.2
[M+Na]+ 345.03792 178.2
[M-H]- 321.04142 170.0
[M+NH4]+ 340.08252 180.7
[M+K]+ 361.01186 172.5
[M+H-H2O]+ 305.04596 161.9
[M+HCOO]- 367.04690 175.7
[M+CH3COO]- 381.06255 198.2
[M+Na-2H]- 343.02337 167.7
[M]+ 322.04815 171.4
[M]- 322.04925 171.4
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.