CID 9636819

372184-38-8

Structural Information

Molecular Formula
C17H17N7O4
SMILES
CC(=C)CN1C2=C(N=C1N/N=C/C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)C
InChI
InChI=1S/C17H17N7O4/c1-10(2)9-23-13-14(22(3)17(26)20-15(13)25)19-16(23)21-18-8-11-5-4-6-12(7-11)24(27)28/h4-8H,1,9H2,2-3H3,(H,19,21)(H,20,25,26)/b18-8+
InChIKey
WFMUFZSLKLAUMI-QGMBQPNBSA-N
Compound name
3-methyl-7-(2-methylprop-2-enyl)-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13422 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14150 186.6
[M+Na]+ 406.12344 195.4
[M-H]- 382.12694 191.1
[M+NH4]+ 401.16804 194.3
[M+K]+ 422.09738 185.2
[M+H-H2O]+ 366.13148 180.5
[M+HCOO]- 428.13242 209.2
[M+CH3COO]- 442.14807 218.7
[M+Na-2H]- 404.10889 193.3
[M]+ 383.13367 187.9
[M]- 383.13477 187.9
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.