CID 478517

Chembl34858

Structural Information

Molecular Formula
C18H18N2O2
SMILES
COC1=CC=CC=C1CNC(=O)C2=CC3=C(CC2)C=NC=C3
InChI
InChI=1S/C18H18N2O2/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/h2-5,8-11H,6-7,12H2,1H3,(H,20,21)
InChIKey
WIZPCJOVWPWGCB-UHFFFAOYSA-N
Compound name
N-[(2-methoxyphenyl)methyl]-7,8-dihydroisoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

294.13684 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 168.1
[M+Na]+ 317.12606 174.2
[M-H]- 293.12956 173.8
[M+NH4]+ 312.17066 182.4
[M+K]+ 333.10000 169.6
[M+H-H2O]+ 277.13410 158.7
[M+HCOO]- 339.13504 188.7
[M+CH3COO]- 353.15069 205.3
[M+Na-2H]- 315.11151 174.2
[M]+ 294.13629 167.8
[M]- 294.13739 167.8
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