CID 44799

4-aminoheptanoylphenone

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

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

InChI

InChI=1S/C13H19NO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10H,2-6,14H2,1H3

InChIKey

RPQVIDVZOLKLQP-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)heptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 205.14667 Da
Monoisotopic Mass: 3.4
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]+	206.153946	149.1
[M+Na]+	228.135888	154.9
[M-H]-	204.139394	151.8
[M+NH4]+	223.180493	167.7
[M+K]+	244.109828	152.0
[M+H-H2O]+	188.143930	142.7
[M+HCOO]-	250.144871	172.2
[M+CH3COO]-	264.160521	190.7
[M+Na-2H]-	226.121336	152.4
[M]+	205.14612142	149.2
[M]-	205.14721858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe