CID 56843927

91456-82-5

Structural Information

Molecular Formula
C16H15N7O2
SMILES
CN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)C=NN)C4=CC=CC=C4
InChI
InChI=1S/C16H15N7O2/c1-21-11(9-6-4-3-5-7-9)10(8-18-17)23-12-13(19-15(21)23)22(2)16(25)20-14(12)24/h3-8H,17H2,1-2H3,(H,20,24,25)
InChIKey
FVSAAZOWLDXHCB-UHFFFAOYSA-N
Compound name
8-methanehydrazonoyl-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

337.12872 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13600 179.6
[M+Na]+ 360.11794 194.7
[M-H]- 336.12144 184.9
[M+NH4]+ 355.16254 192.4
[M+K]+ 376.09188 187.2
[M+H-H2O]+ 320.12598 170.2
[M+HCOO]- 382.12692 202.6
[M+CH3COO]- 396.14257 191.5
[M+Na-2H]- 358.10339 183.5
[M]+ 337.12817 185.2
[M]- 337.12927 185.2
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.