CID 501375

Chembl132091

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CN(C)CCCOC1=CC=C(C=C1)C2=CC=CC=C2

InChI

InChI=1S/C17H21NO/c1-18(2)13-6-14-19-17-11-9-16(10-12-17)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3

InChIKey

ITTYRYJIHNHJBL-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(4-phenylphenoxy)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 255.16231 Da
Monoisotopic Mass: 3.9
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]+	256.16959	161.0
[M+Na]+	278.15153	166.5
[M-H]-	254.15503	168.5
[M+NH4]+	273.19613	178.1
[M+K]+	294.12547	163.7
[M+H-H2O]+	238.15957	152.5
[M+HCOO]-	300.16051	186.1
[M+CH3COO]-	314.17616	202.5
[M+Na-2H]-	276.13698	166.3
[M]+	255.16176	163.4
[M]-	255.16286	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe