CID 44965

63884-78-6

Structural Information

Molecular Formula

C₁₄H₂₁NO

SMILES

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

InChI

InChI=1S/C14H21NO/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11H,2-7,15H2,1H3

InChIKey

IMQPGJKTCYTPEI-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)octan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 219.16231 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]+	220.16959	153.8
[M+Na]+	242.15153	159.1
[M-H]-	218.15503	156.3
[M+NH4]+	237.19613	171.8
[M+K]+	258.12547	155.9
[M+H-H2O]+	202.15957	147.1
[M+HCOO]-	264.16051	176.5
[M+CH3COO]-	278.17616	193.7
[M+Na-2H]-	240.13698	156.5
[M]+	219.16176	154.2
[M]-	219.16286	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe