CID 112569

63123-44-4

Structural Information

Molecular Formula

C₂₁H₃₅NO₃

SMILES

CCCCCCCCCCCCC(C(=O)OC)OC1=CC=C(C=C1)N

InChI

InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-20(21(23)24-2)25-19-16-14-18(22)15-17-19/h14-17,20H,3-13,22H2,1-2H3

InChIKey

MXQQOPRYJPRJKH-UHFFFAOYSA-N

Compound name

methyl 2-(4-aminophenoxy)tetradecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 349.2617 Da
Monoisotopic Mass: 7.3
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]+	350.268976	192.6
[M+Na]+	372.250918	194.5
[M-H]-	348.254424	193.7
[M+NH4]+	367.295523	205.0
[M+K]+	388.224858	191.3
[M+H-H2O]+	332.258960	184.0
[M+HCOO]-	394.259901	212.3
[M+CH3COO]-	408.275551	218.9
[M+Na-2H]-	370.236366	190.3
[M]+	349.26115142	197.7
[M]-	349.26224858	197.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe