CID 452845

131515-13-4

Structural Information

Molecular Formula
C18H23N3O
SMILES
CC1CN2C3=C(CN1CC4=CCCCC4)C=CC=C3NC2=O
InChI
InChI=1S/C18H23N3O/c1-13-10-21-17-15(8-5-9-16(17)19-18(21)22)12-20(13)11-14-6-3-2-4-7-14/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,19,22)
InChIKey
NTTISRXMLYQVIC-UHFFFAOYSA-N
Compound name
10-(cyclohexen-1-ylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1841 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.19138 172.9
[M+Na]+ 320.17332 180.3
[M-H]- 296.17682 176.7
[M+NH4]+ 315.21792 186.9
[M+K]+ 336.14726 176.8
[M+H-H2O]+ 280.18136 163.7
[M+HCOO]- 342.18230 186.7
[M+CH3COO]- 356.19795 182.2
[M+Na-2H]- 318.15877 175.2
[M]+ 297.18355 168.4
[M]- 297.18465 168.4
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.