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 187.4
[M+Na]+ 384.14825 196.0
[M-H]- 360.15175 192.7
[M+NH4]+ 379.19285 200.1
[M+K]+ 400.12219 190.9
[M+H-H2O]+ 344.15629 176.6
[M+HCOO]- 406.15723 199.9
[M+CH3COO]- 420.17288 196.0
[M+Na-2H]- 382.13370 188.9
[M]+ 361.15848 182.3
[M]- 361.15958 182.3
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.