CID 24771368

Jnj-39220675

Structural Information

Molecular Formula
C21H24FN3O2
SMILES
C1CC(C1)N2CCCN(CC2)C(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F
InChI
InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
InChIKey
IQOWHZHNGJXGHG-UHFFFAOYSA-N
Compound name
(4-cyclobutyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

57
Patents

369.18524 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.19252 186.2
[M+Na]+ 392.17446 188.6
[M-H]- 368.17796 192.5
[M+NH4]+ 387.21906 187.0
[M+K]+ 408.14840 190.0
[M+H-H2O]+ 352.18250 169.0
[M+HCOO]- 414.18344 197.7
[M+CH3COO]- 428.19909 192.6
[M+Na-2H]- 390.15991 185.2
[M]+ 369.18469 186.2
[M]- 369.18579 186.2
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