CID 16077344

Chembl395505

Structural Information

Molecular Formula
C21H19BrN4
SMILES
CN(C)C1=CC=CC(=C1)C2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C21H19BrN4/c1-25(2)18-5-3-4-16(12-18)21-23-19-10-11-26(14-20(19)24-21)13-15-6-8-17(22)9-7-15/h3-12,14H,13H2,1-2H3
InChIKey
ZCCMNJSIQYSXRX-UHFFFAOYSA-N
Compound name
3-[5-[(4-bromophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

406.0793 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08658 190.6
[M+Na]+ 429.06852 201.8
[M-H]- 405.07202 201.2
[M+NH4]+ 424.11312 204.3
[M+K]+ 445.04246 188.9
[M+H-H2O]+ 389.07656 186.4
[M+HCOO]- 451.07750 209.5
[M+CH3COO]- 465.09315 202.6
[M+Na-2H]- 427.05397 195.0
[M]+ 406.07875 210.9
[M]- 406.07985 210.9
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