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 181.9
[M+Na]+ 376.11285 194.4
[M-H]- 352.11635 186.0
[M+NH4]+ 371.15745 191.8
[M+K]+ 392.08679 184.2
[M+H-H2O]+ 336.12089 175.7
[M+HCOO]- 398.12183 202.0
[M+CH3COO]- 412.13748 209.7
[M+Na-2H]- 374.09830 188.8
[M]+ 353.12308 187.2
[M]- 353.12418 187.2
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

patents stripe