CID 3059829

Brn 4210083

Structural Information

Molecular Formula
C23H26FN3O
SMILES
C1CN2CC3=C(CC2CN1CCCOC4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C23H26FN3O/c24-17-6-8-19(9-7-17)28-13-3-10-26-11-12-27-16-23-21(14-18(27)15-26)20-4-1-2-5-22(20)25-23/h1-2,4-9,18,25H,3,10-16H2
InChIKey
RWIQGAMYHVJZCB-UHFFFAOYSA-N
Compound name
6-[3-(4-fluorophenoxy)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.206 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.21328 192.0
[M+Na]+ 402.19522 198.4
[M-H]- 378.19872 193.4
[M+NH4]+ 397.23982 203.3
[M+K]+ 418.16916 189.5
[M+H-H2O]+ 362.20326 179.5
[M+HCOO]- 424.20420 202.1
[M+CH3COO]- 438.21985 198.9
[M+Na-2H]- 400.18067 193.5
[M]+ 379.20545 188.1
[M]- 379.20655 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.