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

0
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 206.8
[M+Na]+ 517.02302 221.4
[M-H]- 493.02652 218.0
[M+NH4]+ 512.06762 216.3
[M+K]+ 532.99696 204.9
[M+H-H2O]+ 477.03106 207.0
[M+HCOO]- 539.03200 225.4
[M+CH3COO]- 553.04765 229.4
[M+Na-2H]- 515.00847 212.0
[M]+ 494.03325 230.7
[M]- 494.03435 230.7
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.