CID 9801235

Ave5638

Structural Information

Molecular Formula
C25H23FN2O2
SMILES
C1CN(CCC1C2=CC=CC(=C2)CN)C(=O)C3=CC=C(O3)C#CC4=CC=CC=C4F
InChI
InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
InChIKey
FTLQSQQQFMZPKO-UHFFFAOYSA-N
Compound name
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-fluorophenyl)ethynyl]furan-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

402.17435 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18163 201.2
[M+Na]+ 425.16357 209.0
[M-H]- 401.16707 206.5
[M+NH4]+ 420.20817 208.2
[M+K]+ 441.13751 199.2
[M+H-H2O]+ 385.17161 183.7
[M+HCOO]- 447.17255 211.9
[M+CH3COO]- 461.18820 207.2
[M+Na-2H]- 423.14902 196.5
[M]+ 402.17380 190.4
[M]- 402.17490 190.4
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