CID 463105

Chembl72897

Structural Information

Molecular Formula
C21H16N4
SMILES
C1=CC=C(C=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N
InChI
InChI=1S/C21H16N4/c22-20(15-8-2-1-3-9-15)25-21-17-11-5-4-10-16(17)14-19(24-21)18-12-6-7-13-23-18/h1-14H,(H2,22,24,25)
InChIKey
KGSHAJBYUHHTJW-UHFFFAOYSA-N
Compound name
N'-(3-pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

324.13748 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14476 176.6
[M+Na]+ 347.12670 183.4
[M-H]- 323.13020 184.8
[M+NH4]+ 342.17130 187.7
[M+K]+ 363.10064 176.1
[M+H-H2O]+ 307.13474 164.7
[M+HCOO]- 369.13568 198.7
[M+CH3COO]- 383.15133 186.5
[M+Na-2H]- 345.11215 184.7
[M]+ 324.13693 173.8
[M]- 324.13803 173.8
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

patents stripe