CID 209705

20225-83-6

Structural Information

Molecular Formula

C₁₈H₂₁NO₂

SMILES

CC1=CC2=CC3=C(C=C2C(=N1)C4(CCCCC4)C)OCO3

InChI

InChI=1S/C18H21NO2/c1-12-8-13-9-15-16(21-11-20-15)10-14(13)17(19-12)18(2)6-4-3-5-7-18/h8-10H,3-7,11H2,1-2H3

InChIKey

YBZQVQVFTYYSLJ-UHFFFAOYSA-N

Compound name

7-methyl-5-(1-methylcyclohexyl)-[1,3]dioxolo[4,5-g]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.15723 Da
Monoisotopic Mass: 5.1
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]+	284.164506	166.1
[M+Na]+	306.146448	173.7
[M-H]-	282.149954	174.0
[M+NH4]+	301.191053	183.6
[M+K]+	322.120388	171.4
[M+H-H2O]+	266.154490	158.0
[M+HCOO]-	328.155431	180.9
[M+CH3COO]-	342.171081	177.6
[M+Na-2H]-	304.131896	170.8
[M]+	283.15668142	165.0
[M]-	283.15777858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.