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]+ 300.149516 171.2
[M+Na]+ 322.131458 180.3
[M-H]- 298.134964 178.1
[M+NH4]+ 317.176063 184.3
[M+K]+ 338.105398 173.2
[M+H-H2O]+ 282.139500 160.0
[M+HCOO]- 344.140441 191.5
[M+CH3COO]- 358.156091 182.2
[M+Na-2H]- 320.116906 176.7
[M]+ 299.14169142 172.0
[M]- 299.14278858 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.