CID 3077738

5h-1,2,4-triazolo(3,4-i)purin-5-one, 6,9-dihydro-9-methyl-3-(4-nitrophenyl)-6-propyl-

Structural Information

Molecular Formula
C16H15N7O3
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C=N2)C
InChI
InChI=1S/C16H15N7O3/c1-3-8-21-14-12(20(2)9-17-14)15-19-18-13(22(15)16(21)24)10-4-6-11(7-5-10)23(25)26/h4-7,9H,3,8H2,1-2H3
InChIKey
IUSPKCFMVOAGNX-UHFFFAOYSA-N
Compound name
9-methyl-3-(4-nitrophenyl)-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

353.12363 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13091 177.9
[M+Na]+ 376.11285 194.5
[M+NH4]+ 371.15745 183.0
[M+K]+ 392.08679 194.6
[M-H]- 352.11635 180.1
[M+Na-2H]- 374.09830 183.8
[M]+ 353.12308 180.7
[M]- 353.12418 180.7
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

patents stripe