CID 462524

[isoquinolyl-(4-(2,4-dichlorobenzyloxy)phenyl)methyl]imidazole

Structural Information

Molecular Formula
C26H19Cl2N3O
SMILES
C1=CC=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)OCC4=C(C=C(C=C4)Cl)Cl)N5C=CN=C5
InChI
InChI=1S/C26H19Cl2N3O/c27-21-8-5-20(24(28)15-21)16-32-22-9-6-19(7-10-22)26(31-14-13-29-17-31)25-23-4-2-1-3-18(23)11-12-30-25/h1-15,17,26H,16H2
InChIKey
UQKJLMYMEDYPQI-UHFFFAOYSA-N
Compound name
1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]-imidazol-1-ylmethyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.0905 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09778 208.5
[M+Na]+ 482.07972 218.3
[M-H]- 458.08322 217.0
[M+NH4]+ 477.12432 216.0
[M+K]+ 498.05366 208.5
[M+H-H2O]+ 442.08776 195.1
[M+HCOO]- 504.08870 217.7
[M+CH3COO]- 518.10435 216.6
[M+Na-2H]- 480.06517 209.8
[M]+ 459.08995 214.3
[M]- 459.09105 214.3
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

No patent data available for this compound.