CID 487631

Isoquinolinium, 1-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-2-methyl-

Structural Information

Molecular Formula

C₂₂H₂₄NO₄

SMILES

C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)C(=C)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H24NO4/c1-14(15-7-8-18(24-3)19(11-15)25-4)22-17-13-21(27-6)20(26-5)12-16(17)9-10-23(22)2/h7-13H,1H2,2-6H3/q+1

InChIKey

IWHJFDIHEAURIS-UHFFFAOYSA-N

Compound name

1-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 366.17053 Da
Monoisotopic Mass: 4.8
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]+	367.177806	192.1
[M+Na]+	389.159748	200.9
[M-H]-	365.163254	199.2
[M+NH4]+	384.204353	204.3
[M+K]+	405.133688	191.6
[M+H-H2O]+	349.167790	184.9
[M+HCOO]-	411.168731	211.3
[M+CH3COO]-	425.184381	214.6
[M+Na-2H]-	387.145196	195.7
[M]+	366.16998142	198.3
[M]-	366.17107858	198.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.