CID 3063327

Brn 3397630

Structural Information

Molecular Formula

C₂₁H₂₉NO

SMILES

CCCCN(C)CCCC1=CC=C(C=C1)COC2=CC=CC=C2

InChI

InChI=1S/C21H29NO/c1-3-4-16-22(2)17-8-9-19-12-14-20(15-13-19)18-23-21-10-6-5-7-11-21/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3

InChIKey

XHTNRBBPTQXREP-UHFFFAOYSA-N

Compound name

N-methyl-N-[3-[4-(phenoxymethyl)phenyl]propyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 311.2249 Da
Monoisotopic Mass: 5.4
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]+	312.232176	179.6
[M+Na]+	334.214118	183.2
[M-H]-	310.217624	186.2
[M+NH4]+	329.258723	194.3
[M+K]+	350.188058	179.5
[M+H-H2O]+	294.222160	170.2
[M+HCOO]-	356.223101	203.2
[M+CH3COO]-	370.238751	214.4
[M+Na-2H]-	332.199566	182.6
[M]+	311.22435142	183.3
[M]-	311.22544858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe