CID 16077354

Chembl242888

Structural Information

Molecular Formula
C23H22BrN3
SMILES
C1=CC=C(C=C1)CCCCC2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C23H22BrN3/c24-20-12-10-19(11-13-20)16-27-15-14-21-22(17-27)26-23(25-21)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-15,17H,4-5,8-9,16H2
InChIKey
HXEVYWOYUYIBAC-UHFFFAOYSA-N
Compound name
5-[(4-bromophenyl)methyl]-2-(4-phenylbutyl)imidazo[4,5-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

419.0997 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10698 196.5
[M+Na]+ 442.08892 206.8
[M-H]- 418.09242 205.0
[M+NH4]+ 437.13352 209.2
[M+K]+ 458.06286 192.5
[M+H-H2O]+ 402.09696 192.5
[M+HCOO]- 464.09790 213.3
[M+CH3COO]- 478.11355 207.3
[M+Na-2H]- 440.07437 200.4
[M]+ 419.09915 216.3
[M]- 419.10025 216.3
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

patents stripe