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]+ 296.13936 168.3
[M+Na]+ 318.12130 176.6
[M-H]- 294.12480 172.1
[M+NH4]+ 313.16590 183.8
[M+K]+ 334.09524 174.3
[M+H-H2O]+ 278.12934 159.9
[M+HCOO]- 340.13028 181.7
[M+CH3COO]- 354.14593 178.3
[M+Na-2H]- 316.10675 171.0
[M]+ 295.13153 164.8
[M]- 295.13263 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.