CID 37983

38237-76-2

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

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

InChI

InChI=1S/C12H17NO/c1-2-3-4-5-12(14)10-6-8-11(13)9-7-10/h6-9H,2-5,13H2,1H3

InChIKey

YDQJFPLRVSPPGE-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)hexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 14
Patents: 191.13101 Da
Monoisotopic Mass: 2.8
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]+	192.13829	144.5
[M+Na]+	214.12023	150.7
[M-H]-	190.12373	147.4
[M+NH4]+	209.16483	163.7
[M+K]+	230.09417	148.1
[M+H-H2O]+	174.12827	138.2
[M+HCOO]-	236.12921	167.9
[M+CH3COO]-	250.14486	187.7
[M+Na-2H]-	212.10568	148.4
[M]+	191.13046	144.2
[M]-	191.13156	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe