CID 470723

Bdbm2074

Structural Information

Molecular Formula
C21H20N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CC4=CC=CC=C4)C
InChI
InChI=1S/C21H20N4O/c1-3-25-19-17(21(26)24(2)18-10-7-11-22-20(18)25)13-16(14-23-19)12-15-8-5-4-6-9-15/h4-11,13-14H,3,12H2,1-2H3
InChIKey
VSEYNHJGEGEYBA-UHFFFAOYSA-N
Compound name
13-benzyl-2-ethyl-9-methyl-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

344.1637 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17098 187.7
[M+Na]+ 367.15292 197.3
[M-H]- 343.15642 192.3
[M+NH4]+ 362.19752 197.3
[M+K]+ 383.12686 193.9
[M+H-H2O]+ 327.16096 176.0
[M+HCOO]- 389.16190 202.2
[M+CH3COO]- 403.17755 196.6
[M+Na-2H]- 365.13837 192.6
[M]+ 344.16315 186.6
[M]- 344.16425 186.6
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.