CID 43574

6,7-dimethoxy-4-(3,4-methylenedioxybenzyl)isoquinoline methanesulfonate

Structural Information

Molecular Formula

C₁₉H₁₇NO₄

SMILES

COC1=C(C=C2C(=C1)C=NC=C2CC3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C19H17NO4/c1-21-17-7-14-10-20-9-13(15(14)8-18(17)22-2)5-12-3-4-16-19(6-12)24-11-23-16/h3-4,6-10H,5,11H2,1-2H3

InChIKey

CHKYSZKUZYFTGT-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.11575 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.123026	173.9
[M+Na]+	346.104968	183.5
[M-H]-	322.108474	182.9
[M+NH4]+	341.149573	188.0
[M+K]+	362.078908	181.8
[M+H-H2O]+	306.113010	165.5
[M+HCOO]-	368.113951	192.9
[M+CH3COO]-	382.129601	186.1
[M+Na-2H]-	344.090416	179.6
[M]+	323.11520142	180.4
[M]-	323.11629858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.