CID 5327624

Bdbm2078

Structural Information

Molecular Formula
C22H20N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)/C=C\C4=CC=CC=C4)C
InChI
InChI=1S/C22H20N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-15H,3H2,1-2H3/b12-11-
InChIKey
AJCZKSKCXVCTMF-QXMHVHEDSA-N
Compound name
2-ethyl-9-methyl-13-[(Z)-2-phenylethenyl]-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

4
Patents

356.1637 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17098 191.5
[M+Na]+ 379.15292 201.1
[M-H]- 355.15642 196.0
[M+NH4]+ 374.19752 200.7
[M+K]+ 395.12686 196.9
[M+H-H2O]+ 339.16096 179.7
[M+HCOO]- 401.16190 205.9
[M+CH3COO]- 415.17755 200.1
[M+Na-2H]- 377.13837 195.9
[M]+ 356.16315 190.0
[M]- 356.16425 190.0
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