CID 3072796

144109-17-1

Structural Information

Molecular Formula
C17H17N3O2
SMILES
CC(=O)N1CC2C3=CC=CN3C4=CC=CC=C4CN2C(=O)C1
InChI
InChI=1S/C17H17N3O2/c1-12(21)18-10-16-15-7-4-8-19(15)14-6-3-2-5-13(14)9-20(16)17(22)11-18/h2-8,16H,9-11H2,1H3
InChIKey
SAOTZOXZIFJAOZ-UHFFFAOYSA-N
Compound name
9-acetyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.13208 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.139356 168.3
[M+Na]+ 318.121298 176.6
[M-H]- 294.124804 172.1
[M+NH4]+ 313.165903 183.8
[M+K]+ 334.095238 174.3
[M+H-H2O]+ 278.129340 159.9
[M+HCOO]- 340.130281 181.7
[M+CH3COO]- 354.145931 178.3
[M+Na-2H]- 316.106746 171.0
[M]+ 295.13153142 164.8
[M]- 295.13262858 164.8
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.