CID 118203189

Ot-82

Structural Information

Molecular Formula
C26H21FN4O
SMILES
C1=CC(=CC=C1C#CC2=C(C=CC(=C2)C(=O)NCCCC3=CNN=C3)C4=CC=NC=C4)F
InChI
InChI=1S/C26H21FN4O/c27-24-8-4-19(5-9-24)3-6-22-16-23(7-10-25(22)21-11-14-28-15-12-21)26(32)29-13-1-2-20-17-30-31-18-20/h4-5,7-12,14-18H,1-2,13H2,(H,29,32)(H,30,31)
InChIKey
CEPAXRIKSUXHHB-UHFFFAOYSA-N
Compound name
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-4-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

424.16995 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17723 209.0
[M+Na]+ 447.15917 222.7
[M+NH4]+ 442.20377 210.9
[M+K]+ 463.13311 211.6
[M-H]- 423.16267 205.3
[M+Na-2H]- 445.14462 214.5
[M]+ 424.16940 209.0
[M]- 424.17050 209.0
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