CID 3093803

300717-01-5

Structural Information

Molecular Formula
C15H14BrIN4O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(COC3=CC=C(C=C3)I)O
InChI
InChI=1S/C15H14BrIN4O4/c1-20-12-11(13(23)19-15(20)24)21(14(16)18-12)6-9(22)7-25-10-4-2-8(17)3-5-10/h2-5,9,22H,6-7H2,1H3,(H,19,23,24)
InChIKey
FXRMKIZRHCWMNZ-UHFFFAOYSA-N
Compound name
8-bromo-7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.9243 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.93158 183.3
[M+Na]+ 542.91352 190.3
[M-H]- 518.91702 180.9
[M+NH4]+ 537.95812 190.3
[M+K]+ 558.88746 183.4
[M+H-H2O]+ 502.92156 177.4
[M+HCOO]- 564.92250 194.1
[M+CH3COO]- 578.93815 220.8
[M+Na-2H]- 540.89897 176.4
[M]+ 519.92375 202.3
[M]- 519.92485 202.3
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.