CID 453315

133627-02-8

Structural Information

Molecular Formula
C18H20N4O
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)C4CCCCC4
InChI
InChI=1S/C18H20N4O/c1-21-15-10-6-12-20-17(15)22(13-7-3-2-4-8-13)16-14(18(21)23)9-5-11-19-16/h5-6,9-13H,2-4,7-8H2,1H3
InChIKey
ILXXHGRYZDBQNZ-UHFFFAOYSA-N
Compound name
2-cyclohexyl-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

0
Patents

308.1637 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17098 176.2
[M+Na]+ 331.15292 183.3
[M-H]- 307.15642 179.7
[M+NH4]+ 326.19752 186.7
[M+K]+ 347.12686 180.6
[M+H-H2O]+ 291.16096 164.4
[M+HCOO]- 353.16190 187.7
[M+CH3COO]- 367.17755 184.5
[M+Na-2H]- 329.13837 180.4
[M]+ 308.16315 169.8
[M]- 308.16425 169.8
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

No patent data available for this compound.