CID 5521766

374697-44-6

Structural Information

Molecular Formula
C21H19N7O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C\C3=CC(=CC=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C21H19N7O4/c1-25-18-17(19(29)26(2)21(25)30)27(13-14-7-4-3-5-8-14)20(23-18)24-22-12-15-9-6-10-16(11-15)28(31)32/h3-12H,13H2,1-2H3,(H,23,24)/b22-12-
InChIKey
ZVRVIEIEOMBSFD-UUYOSTAYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.14984 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.15712 201.8
[M+Na]+ 456.13906 210.8
[M-H]- 432.14256 210.6
[M+NH4]+ 451.18366 207.7
[M+K]+ 472.11300 200.1
[M+H-H2O]+ 416.14710 193.4
[M+HCOO]- 478.14804 226.0
[M+CH3COO]- 492.16369 230.4
[M+Na-2H]- 454.12451 209.3
[M]+ 433.14929 205.0
[M]- 433.15039 205.0
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.