CID 716382

Methyl (8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetate

Structural Information

Molecular Formula
C10H11BrN4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC(=O)OC
InChI
InChI=1S/C10H11BrN4O4/c1-13-7-6(8(17)14(2)10(13)18)15(9(11)12-7)4-5(16)19-3/h4H2,1-3H3
InChIKey
MYFDMLPTNKPBJG-UHFFFAOYSA-N
Compound name
methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

329.99637 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.00365 155.4
[M+Na]+ 352.98559 172.6
[M-H]- 328.98909 159.8
[M+NH4]+ 348.03019 172.0
[M+K]+ 368.95953 161.6
[M+H-H2O]+ 312.99363 154.3
[M+HCOO]- 374.99457 174.5
[M+CH3COO]- 389.01022 205.0
[M+Na-2H]- 350.97104 160.7
[M]+ 329.99582 181.8
[M]- 329.99692 181.8
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

patents stripe