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

literature stripe

Patent stripe

patents stripe