CID 15956334

Schembl6963218

Structural Information

Molecular Formula
C21H20N4O
SMILES
CCN1C2=C(C=CC=N2)NC(=O)C3=C1N=CC(=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C21H20N4O/c1-2-25-19-17(21(26)24-18-9-6-12-22-20(18)25)13-16(14-23-19)11-10-15-7-4-3-5-8-15/h3-9,12-14H,2,10-11H2,1H3,(H,24,26)
InChIKey
PIZOLOZWJOFXJP-UHFFFAOYSA-N
Compound name
2-ethyl-13-(2-phenylethyl)-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

0
References

4
Patents

344.1637 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17098 187.1
[M+Na]+ 367.15292 195.5
[M-H]- 343.15642 190.1
[M+NH4]+ 362.19752 195.8
[M+K]+ 383.12686 191.4
[M+H-H2O]+ 327.16096 175.6
[M+HCOO]- 389.16190 200.3
[M+CH3COO]- 403.17755 195.2
[M+Na-2H]- 365.13837 192.5
[M]+ 344.16315 184.0
[M]- 344.16425 184.0
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

patents stripe