CID 21878

Dimoxyline

Structural Information

Molecular Formula

C₂₂H₂₅NO₄

SMILES

CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC

InChI

InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3

InChIKey

NFABMCCMPXXBFY-UHFFFAOYSA-N

Compound name

1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 310
Patents: 367.17834 Da
Monoisotopic Mass: 4.7
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]+	368.185616	190.1
[M+Na]+	390.167558	199.4
[M-H]-	366.171064	196.9
[M+NH4]+	385.212163	202.8
[M+K]+	406.141498	195.6
[M+H-H2O]+	350.175600	180.0
[M+HCOO]-	412.176541	210.6
[M+CH3COO]-	426.192191	221.4
[M+Na-2H]-	388.153006	192.6
[M]+	367.17779142	199.0
[M]-	367.17888858	199.0

Literature stripe

literature stripe

Patent stripe

patents stripe