CID 216519

37419-59-3

Structural Information

Molecular Formula
C14H14Cl4N4O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl
InChI
InChI=1S/C14H14Cl4N4O6/c1-20-10-7(11(23)21(2)14(20)26)22(5-19-10)3-6(28-13(25)9(17)18)4-27-12(24)8(15)16/h5-6,8-9H,3-4H2,1-2H3
InChIKey
UUTRAUFTUNNPCG-UHFFFAOYSA-N
Compound name
[2-(2,2-dichloroacetyl)oxy-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl] 2,2-dichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.96674 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.97402 180.5
[M+Na]+ 496.95596 190.9
[M-H]- 472.95946 179.0
[M+NH4]+ 492.00056 188.1
[M+K]+ 512.92990 187.9
[M+H-H2O]+ 456.96400 174.6
[M+HCOO]- 518.96494 177.4
[M+CH3COO]- 532.98059 229.0
[M+Na-2H]- 494.94141 177.4
[M]+ 473.96619 191.1
[M]- 473.96729 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.