CID 462499

1-[imidazol-1-yl-(4-methoxyphenyl)methyl]isoquinoline; nitric acid

Structural Information

Molecular Formula
C20H17N3O
SMILES
COC1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)N4C=CN=C4
InChI
InChI=1S/C20H17N3O/c1-24-17-8-6-16(7-9-17)20(23-13-12-21-14-23)19-18-5-3-2-4-15(18)10-11-22-19/h2-14,20H,1H3
InChIKey
JYKNVDYWDUZNGK-UHFFFAOYSA-N
Compound name
1-[imidazol-1-yl-(4-methoxyphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.13718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14446 174.3
[M+Na]+ 338.12640 183.2
[M-H]- 314.12990 181.3
[M+NH4]+ 333.17100 186.7
[M+K]+ 354.10034 176.8
[M+H-H2O]+ 298.13444 163.0
[M+HCOO]- 360.13538 194.8
[M+CH3COO]- 374.15103 185.2
[M+Na-2H]- 336.11185 179.9
[M]+ 315.13663 176.5
[M]- 315.13773 176.5
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.