CID 56843217

Brn 5686639

Structural Information

Molecular Formula
C25H19ClN8O4
SMILES
CN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)C=N/N=C/C(=CC4=CC=C(C=C4)[N+](=O)[O-])Cl)C5=CC=CC=C5
InChI
InChI=1S/C25H19ClN8O4/c1-31-20(16-6-4-3-5-7-16)19(33-21-22(29-24(31)33)32(2)25(36)30-23(21)35)14-28-27-13-17(26)12-15-8-10-18(11-9-15)34(37)38/h3-14H,1-2H3,(H,30,35,36)/b17-12?,27-13+,28-14?
InChIKey
UVKBGNICLQJBCF-HKMZGGSVSA-N
Compound name
8-[[(E)-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.12177 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.12905 226.7
[M+Na]+ 553.11099 236.2
[M-H]- 529.11449 235.7
[M+NH4]+ 548.15559 230.7
[M+K]+ 569.08493 223.7
[M+H-H2O]+ 513.11903 218.7
[M+HCOO]- 575.11997 244.3
[M+CH3COO]- 589.13562 244.4
[M+Na-2H]- 551.09644 230.9
[M]+ 530.12122 232.9
[M]- 530.12232 232.9
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.