CID 36282

1-(pyridin-4-yl)heptan-1-one

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCCCCCC(=O)C1=CC=NC=C1

InChI

InChI=1S/C12H17NO/c1-2-3-4-5-6-12(14)11-7-9-13-10-8-11/h7-10H,2-6H2,1H3

InChIKey

MLBWTXHUVGBPNL-UHFFFAOYSA-N

Compound name

1-pyridin-4-ylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1547
Patents: 191.13101 Da
Monoisotopic Mass: 3.0
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	144.4
[M+Na]+	214.12023	150.6
[M-H]-	190.12373	146.0
[M+NH4]+	209.16483	162.6
[M+K]+	230.09417	148.2
[M+H-H2O]+	174.12827	137.3
[M+HCOO]-	236.12921	166.1
[M+CH3COO]-	250.14486	185.0
[M+Na-2H]-	212.10568	149.9
[M]+	191.13046	146.1
[M]-	191.13156	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe