CID 3072798

144109-19-3

Structural Information

Molecular Formula
C22H20FN3O
SMILES
C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CN1CC5=CC=C(C=C5)F
InChI
InChI=1S/C22H20FN3O/c23-18-9-7-16(8-10-18)12-24-14-21-20-6-3-11-25(20)19-5-2-1-4-17(19)13-26(21)22(27)15-24/h1-11,21H,12-15H2
InChIKey
OMAATIABANUEIX-UHFFFAOYSA-N
Compound name
9-[(4-fluorophenyl)methyl]-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

361.15903 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16631 187.3
[M+Na]+ 384.14825 199.8
[M+NH4]+ 379.19285 194.7
[M+K]+ 400.12219 193.7
[M-H]- 360.15175 190.0
[M+Na-2H]- 382.13370 191.7
[M]+ 361.15848 189.9
[M]- 361.15958 189.9
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.