CID 462523

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

Structural Information

Molecular Formula
C26H20ClN3O
SMILES
C1=CC=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)OCC4=CC=CC=C4Cl)N5C=CN=C5
InChI
InChI=1S/C26H20ClN3O/c27-24-8-4-2-6-21(24)17-31-22-11-9-20(10-12-22)26(30-16-15-28-18-30)25-23-7-3-1-5-19(23)13-14-29-25/h1-16,18,26H,17H2
InChIKey
UPYHTYLICLCWJM-UHFFFAOYSA-N
Compound name
1-[[4-[(2-chlorophenyl)methoxy]phenyl]-imidazol-1-ylmethyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.1295 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13678 202.7
[M+Na]+ 448.11872 211.4
[M-H]- 424.12222 211.9
[M+NH4]+ 443.16332 210.8
[M+K]+ 464.09266 202.0
[M+H-H2O]+ 408.12676 189.3
[M+HCOO]- 470.12770 217.1
[M+CH3COO]- 484.14335 211.3
[M+Na-2H]- 446.10417 205.7
[M]+ 425.12895 206.6
[M]- 425.13005 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.