CID 485062

Chembl285699

Structural Information

Molecular Formula
C18H16N2O2
SMILES
COC1=CC=CC=C1CNC(=O)C2=CC3=C(C=C2)C=NC=C3
InChI
InChI=1S/C18H16N2O2/c1-22-17-5-3-2-4-16(17)12-20-18(21)14-6-7-15-11-19-9-8-13(15)10-14/h2-11H,12H2,1H3,(H,20,21)
InChIKey
YYKLXQYOFGPJCB-UHFFFAOYSA-N
Compound name
N-[(2-methoxyphenyl)methyl]isoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

292.1212 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 167.3
[M+Na]+ 315.11042 174.3
[M-H]- 291.11392 173.3
[M+NH4]+ 310.15502 181.6
[M+K]+ 331.08436 169.6
[M+H-H2O]+ 275.11846 157.8
[M+HCOO]- 337.11940 189.3
[M+CH3COO]- 351.13505 178.4
[M+Na-2H]- 313.09587 174.3
[M]+ 292.12065 168.3
[M]- 292.12175 168.3
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.