CID 408361

227017-79-0

Structural Information

Molecular Formula

C₁₄H₁₉NO₂

SMILES

C1CCC(CC1)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C14H19NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h6-8,12,15H,1-5,9-10H2

InChIKey

FBAHREKIQKXPBS-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)cyclohexanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 233.14159 Da
Monoisotopic Mass: 3.1
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]+	234.148866	151.5
[M+Na]+	256.130808	155.6
[M-H]-	232.134314	159.1
[M+NH4]+	251.175413	168.7
[M+K]+	272.104748	154.7
[M+H-H2O]+	216.138850	144.7
[M+HCOO]-	278.139791	170.3
[M+CH3COO]-	292.155441	163.2
[M+Na-2H]-	254.116256	157.3
[M]+	233.14104142	148.2
[M]-	233.14213858	148.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.