CID 5129457

4-aminophenyl pentadecyl ketone

Structural Information

Molecular Formula

C₂₂H₃₇NO

SMILES

CCCCCCCCCCCCCCCC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)20-16-18-21(23)19-17-20/h16-19H,2-15,23H2,1H3

InChIKey

YTPKATBWHPBWGT-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)hexadecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.2875 Da
Monoisotopic Mass: 8.3
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]+	332.294776	190.1
[M+Na]+	354.276718	191.9
[M-H]-	330.280224	190.9
[M+NH4]+	349.321323	203.4
[M+K]+	370.250658	186.7
[M+H-H2O]+	314.284760	181.7
[M+HCOO]-	376.285701	210.0
[M+CH3COO]-	390.301351	217.8
[M+Na-2H]-	352.262166	188.4
[M]+	331.28695142	193.3
[M]-	331.28804858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.