CID 208747

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

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

CCCCCCCC(=O)C1=CC=NC=C1

InChI

InChI=1S/C13H19NO/c1-2-3-4-5-6-7-13(15)12-8-10-14-11-9-12/h8-11H,2-7H2,1H3

InChIKey

NFJVDNUUKKYRHM-UHFFFAOYSA-N

Compound name

1-pyridin-4-yloctan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.14667 Da
Monoisotopic Mass: 3.5
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]+	206.15395	149.1
[M+Na]+	228.13589	154.8
[M-H]-	204.13939	150.4
[M+NH4]+	223.18049	166.6
[M+K]+	244.10983	152.2
[M+H-H2O]+	188.14393	141.7
[M+HCOO]-	250.14487	170.4
[M+CH3COO]-	264.16052	188.0
[M+Na-2H]-	226.12134	154.0
[M]+	205.14612	151.1
[M]-	205.14722	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe