CID 3079827

126520-99-8

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

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

InChI

InChI=1S/C16H17NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,14H,8,10-11,17H2

InChIKey

FWKWJEBHGYLBCA-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 255.12593 Da
Monoisotopic Mass: 3.0
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]+	256.133206	158.9
[M+Na]+	278.115148	164.9
[M-H]-	254.118654	166.9
[M+NH4]+	273.159753	175.0
[M+K]+	294.089088	163.2
[M+H-H2O]+	238.123190	151.9
[M+HCOO]-	300.124131	179.7
[M+CH3COO]-	314.139781	171.0
[M+Na-2H]-	276.100596	164.2
[M]+	255.12538142	159.0
[M]-	255.12647858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe