CID 31893

23389-74-4

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CCCCCC(=O)C1=CC=NC=C1

InChI

InChI=1S/C11H15NO/c1-2-3-4-5-11(13)10-6-8-12-9-7-10/h6-9H,2-5H2,1H3

InChIKey

ZVVOWSXOIPVAOB-UHFFFAOYSA-N

Compound name

1-pyridin-4-ylhexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 177.11537 Da
Monoisotopic Mass: 2.4
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]+	178.12265	139.8
[M+Na]+	200.10459	146.4
[M-H]-	176.10809	141.5
[M+NH4]+	195.14919	158.5
[M+K]+	216.07853	144.3
[M+H-H2O]+	160.11263	132.9
[M+HCOO]-	222.11357	161.8
[M+CH3COO]-	236.12922	182.0
[M+Na-2H]-	198.09004	145.8
[M]+	177.11482	141.0
[M]-	177.11592	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe