CID 86280523

Etc-159

Structural Information

Molecular Formula
C19H17N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
InChIKey
QTRXIFVSTWXRJJ-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

216
Patents

391.13928 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14656 190.8
[M+Na]+ 414.12850 207.1
[M+NH4]+ 409.17310 194.4
[M+K]+ 430.10244 203.0
[M-H]- 390.13200 193.4
[M+Na-2H]- 412.11395 199.0
[M]+ 391.13873 193.7
[M]- 391.13983 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe