CID 465259

Chembl168190

Structural Information

Molecular Formula
C16H23N3O
SMILES
CCCC1CN(CC2=C3N1C(=O)NC3=CC=C2)CCC
InChI
InChI=1S/C16H23N3O/c1-3-6-13-11-18(9-4-2)10-12-7-5-8-14-15(12)19(13)16(20)17-14/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,17,20)
InChIKey
LQZVBCHQMYTFEX-UHFFFAOYSA-N
Compound name
10,12-dipropyl-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

3
References

0
Patents

273.1841 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.19138 165.8
[M+Na]+ 296.17332 174.6
[M-H]- 272.17682 167.2
[M+NH4]+ 291.21792 181.5
[M+K]+ 312.14726 172.1
[M+H-H2O]+ 256.18136 157.7
[M+HCOO]- 318.18230 181.8
[M+CH3COO]- 332.19795 176.2
[M+Na-2H]- 294.15877 169.2
[M]+ 273.18355 165.8
[M]- 273.18465 165.8
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.