CID 462497

[isoquinolyl(4-methylphenyl)methyl]imidazole

Structural Information

Molecular Formula
C20H17N3
SMILES
CC1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)N4C=CN=C4
InChI
InChI=1S/C20H17N3/c1-15-6-8-17(9-7-15)20(23-13-12-21-14-23)19-18-5-3-2-4-16(18)10-11-22-19/h2-14,20H,1H3
InChIKey
KMGMKVIRFVKCAB-UHFFFAOYSA-N
Compound name
1-[imidazol-1-yl-(4-methylphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.14224 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14952 171.2
[M+Na]+ 322.13146 180.3
[M-H]- 298.13496 178.1
[M+NH4]+ 317.17606 184.3
[M+K]+ 338.10540 173.2
[M+H-H2O]+ 282.13950 160.0
[M+HCOO]- 344.14044 191.5
[M+CH3COO]- 358.15609 182.2
[M+Na-2H]- 320.11691 176.7
[M]+ 299.14169 172.0
[M]- 299.14279 172.0
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.