CID 11483621

230615-70-0

Structural Information

Molecular Formula
C15H12F3N3O
SMILES
C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F
InChI
InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2
InChIKey
XDLHBWIAJAKYKF-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

307.09326 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10054 169.8
[M+Na]+ 330.08248 179.1
[M-H]- 306.08598 166.6
[M+NH4]+ 325.12708 185.9
[M+K]+ 346.05642 173.0
[M+H-H2O]+ 290.09052 158.9
[M+HCOO]- 352.09146 178.3
[M+CH3COO]- 366.10711 178.7
[M+Na-2H]- 328.06793 174.2
[M]+ 307.09271 165.4
[M]- 307.09381 165.4
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

patents stripe