CID 453319

133627-07-3

Structural Information

Molecular Formula
C17H12N4O
SMILES
C1=CC=C(C=C1)N2C3=C(C=CC=N3)C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C17H12N4O/c22-17-13-8-4-10-18-15(13)21(12-6-2-1-3-7-12)16-14(20-17)9-5-11-19-16/h1-11H,(H,20,22)
InChIKey
JVYXWYZLNNIBGM-UHFFFAOYSA-N
Compound name
2-phenyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

288.1011 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10838 169.2
[M+Na]+ 311.09032 178.5
[M-H]- 287.09382 172.6
[M+NH4]+ 306.13492 179.9
[M+K]+ 327.06426 175.0
[M+H-H2O]+ 271.09836 158.4
[M+HCOO]- 333.09930 183.8
[M+CH3COO]- 347.11495 178.7
[M+Na-2H]- 309.07577 177.5
[M]+ 288.10055 164.6
[M]- 288.10165 164.6
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