CID 847165

332388-35-9

Structural Information

Molecular Formula
C9H9BrN4O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)OC
InChI
InChI=1S/C9H9BrN4O4/c1-13-6-5(7(16)12-9(13)17)14(8(10)11-6)3-4(15)18-2/h3H2,1-2H3,(H,12,16,17)
InChIKey
LNXRCUPPSGZYJI-UHFFFAOYSA-N
Compound name
methyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

315.9807 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98798 152.3
[M+Na]+ 338.96992 168.6
[M-H]- 314.97342 155.2
[M+NH4]+ 334.01452 168.5
[M+K]+ 354.94386 157.1
[M+H-H2O]+ 298.97796 151.3
[M+HCOO]- 360.97890 170.3
[M+CH3COO]- 374.99455 198.8
[M+Na-2H]- 336.95537 158.2
[M]+ 315.98015 176.3
[M]- 315.98125 176.3
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

patents stripe