CID 408359

3526-42-9

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=CC=CC=C3

InChI

InChI=1S/C14H13NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h1-8,15H,9-10H2

InChIKey

YFPTUQPYCPKYRU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 227.09464 Da
Monoisotopic Mass: 3.4
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]+	228.101916	147.6
[M+Na]+	250.083858	154.9
[M-H]-	226.087364	156.4
[M+NH4]+	245.128463	165.3
[M+K]+	266.057798	153.6
[M+H-H2O]+	210.091900	140.9
[M+HCOO]-	272.092841	170.8
[M+CH3COO]-	286.108491	161.1
[M+Na-2H]-	248.069306	156.4
[M]+	227.09409142	148.7
[M]-	227.09518858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe