CID 16227552

153643-98-2

Structural Information

Molecular Formula

C₁₆H₂₁NO₂

SMILES

CC1C2=CC3=C(C=C2C4(CCCC4)CN1)OCCO3

InChI

InChI=1S/C16H21NO2/c1-11-12-8-14-15(19-7-6-18-14)9-13(12)16(10-17-11)4-2-3-5-16/h8-9,11,17H,2-7,10H2,1H3

InChIKey

VNMIQBRRZLHKHH-UHFFFAOYSA-N

Compound name

6-methylspiro[3,6,7,8-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.15723 Da
Monoisotopic Mass: 2.8
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]+	260.164506	159.5
[M+Na]+	282.146448	165.2
[M-H]-	258.149954	164.3
[M+NH4]+	277.191053	177.4
[M+K]+	298.120388	162.4
[M+H-H2O]+	242.154490	152.0
[M+HCOO]-	304.155431	170.4
[M+CH3COO]-	318.171081	169.7
[M+Na-2H]-	280.131896	164.1
[M]+	259.15668142	153.4
[M]-	259.15777858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.