CID 56843925

Brn 5691061

Structural Information

Molecular Formula
C22H17N9O6
SMILES
CN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)/C=N\NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C22H17N9O6/c1-27-17(12-6-4-3-5-7-12)16(29-18-19(24-21(27)29)28(2)22(33)25-20(18)32)11-23-26-14-9-8-13(30(34)35)10-15(14)31(36)37/h3-11,26H,1-2H3,(H,25,32,33)/b23-11-
InChIKey
ACYJBDGMEGSWCS-KSEXSDGBSA-N
Compound name
8-[(Z)-[(2,4-dinitrophenyl)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

503.1302 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.13748 212.2
[M+Na]+ 526.11942 218.5
[M-H]- 502.12292 221.0
[M+NH4]+ 521.16402 214.5
[M+K]+ 542.09336 204.3
[M+H-H2O]+ 486.12746 208.6
[M+HCOO]- 548.12840 234.0
[M+CH3COO]- 562.14405 234.6
[M+Na-2H]- 524.10487 222.9
[M]+ 503.12965 213.1
[M]- 503.13075 213.1
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.