CID 4962078

953807-11-9

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CC1CCCC(C1C)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3

InChIKey

HLJWXVNLMPURGL-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 261.17288 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]+	262.180156	162.2
[M+Na]+	284.162098	167.3
[M-H]-	260.165604	170.2
[M+NH4]+	279.206703	178.8
[M+K]+	300.136038	165.9
[M+H-H2O]+	244.170140	155.5
[M+HCOO]-	306.171081	180.2
[M+CH3COO]-	320.186731	173.6
[M+Na-2H]-	282.147546	165.4
[M]+	261.17233142	160.3
[M]-	261.17342858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe