CID 43998

62334-28-5

Structural Information

Molecular Formula
C20H20ClNO2
SMILES
CCC1=NC=C(C2=CC(=C(C=C21)OC)OC)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H20ClNO2/c1-4-18-17-11-20(24-3)19(23-2)10-16(17)14(12-22-18)9-13-5-7-15(21)8-6-13/h5-8,10-12H,4,9H2,1-3H3
InChIKey
ZLQTVPAZBZZXIV-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.11826 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12554 180.6
[M+Na]+ 364.10748 191.1
[M-H]- 340.11098 187.1
[M+NH4]+ 359.15208 195.2
[M+K]+ 380.08142 184.7
[M+H-H2O]+ 324.11552 171.8
[M+HCOO]- 386.11646 197.0
[M+CH3COO]- 400.13211 213.6
[M+Na-2H]- 362.09293 184.3
[M]+ 341.11771 187.9
[M]- 341.11881 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.