CID 658783

332905-15-4

Structural Information

Molecular Formula
C12H13BrN4O6
SMILES
CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC(=O)OC
InChI
InChI=1S/C12H13BrN4O6/c1-15-9-8(16(11(13)14-9)4-6(18)22-2)10(20)17(12(15)21)5-7(19)23-3/h4-5H2,1-3H3
InChIKey
JHLJCNYFVWPQQL-UHFFFAOYSA-N
Compound name
methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

388.00186 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00914 178.5
[M+Na]+ 410.99108 180.8
[M+NH4]+ 406.03568 177.8
[M+K]+ 426.96502 185.3
[M-H]- 386.99458 173.9
[M+Na-2H]- 408.97653 176.5
[M]+ 388.00131 175.9
[M]- 388.00241 175.9
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.