CID 487634

Isoquinolinium, 1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-

Structural Information

Molecular Formula
C20H20NO4
SMILES
C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H20NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-7,9-11H,8,12H2,1-3H3/q+1
InChIKey
LBXZZSONQGMCDY-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.13922 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14650 182.6
[M+Na]+ 361.12844 192.1
[M-H]- 337.13194 191.9
[M+NH4]+ 356.17304 196.0
[M+K]+ 377.10238 184.7
[M+H-H2O]+ 321.13648 176.7
[M+HCOO]- 383.13742 200.7
[M+CH3COO]- 397.15307 206.1
[M+Na-2H]- 359.11389 189.3
[M]+ 338.13867 188.4
[M]- 338.13977 188.4
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.