CID 4061341

8-(4-bromophenyl)-1,3-dimethyl-7-(3-nitrophenyl)-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione

Structural Information

Molecular Formula
C21H15BrN6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C=C(N(C3=N2)C4=CC=C(C=C4)Br)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H15BrN6O4/c1-24-18-17(19(29)25(2)21(24)30)26-11-16(12-4-3-5-15(10-12)28(31)32)27(20(26)23-18)14-8-6-13(22)7-9-14/h3-11H,1-2H3
InChIKey
ORBVTNIDEBJXCI-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

494.0338 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.04108 214.4
[M+Na]+ 517.02302 222.5
[M+NH4]+ 512.06762 216.1
[M+K]+ 532.99696 226.2
[M-H]- 493.02652 217.4
[M+Na-2H]- 515.00847 217.0
[M]+ 494.03325 215.3
[M]- 494.03435 215.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.