CID 462506

[isoquinolyl(2-chlorophenyl)methyl]imidazole, mononitrate

Structural Information

Molecular Formula
C19H14ClN3
SMILES
C1=CC=C2C(=C1)C=CN=C2C(C3=CC=CC=C3Cl)N4C=CN=C4
InChI
InChI=1S/C19H14ClN3/c20-17-8-4-3-7-16(17)19(23-12-11-21-13-23)18-15-6-2-1-5-14(15)9-10-22-18/h1-13,19H
InChIKey
RYAUGIJLNIAHBD-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)-imidazol-1-ylmethyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.08762 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09490 173.2
[M+Na]+ 342.07684 183.5
[M-H]- 318.08034 179.9
[M+NH4]+ 337.12144 186.4
[M+K]+ 358.05078 175.2
[M+H-H2O]+ 302.08488 162.1
[M+HCOO]- 364.08582 189.1
[M+CH3COO]- 378.10147 184.2
[M+Na-2H]- 340.06229 178.7
[M]+ 319.08707 176.0
[M]- 319.08817 176.0
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.