CID 4612922

476297-52-6

Structural Information

Molecular Formula
C15H13BrN4O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H13BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-10(21)24-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)
InChIKey
MSCGFHYFNVMFHJ-UHFFFAOYSA-N
Compound name
benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.01202 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.01930 175.0
[M+Na]+ 415.00124 189.5
[M-H]- 391.00474 180.5
[M+NH4]+ 410.04584 187.6
[M+K]+ 430.97518 176.9
[M+H-H2O]+ 375.00928 172.6
[M+HCOO]- 437.01022 192.2
[M+CH3COO]- 451.02587 211.7
[M+Na-2H]- 412.98669 179.9
[M]+ 392.01147 198.5
[M]- 392.01257 198.5
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.