CID 40787522

13573-51-8

Structural Information

Molecular Formula

C₁₈H₃₁N

SMILES

CCCCC(CCCC)(CCCC)C1=CC=NC=C1

InChI

InChI=1S/C18H31N/c1-4-7-12-18(13-8-5-2,14-9-6-3)17-10-15-19-16-11-17/h10-11,15-16H,4-9,12-14H2,1-3H3

InChIKey

UHZBGMXRTZWCPC-UHFFFAOYSA-N

Compound name

4-(5-butylnonan-5-yl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 261.24564 Da
Monoisotopic Mass: 7.4
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]+	262.25292	170.0
[M+Na]+	284.23486	174.1
[M-H]-	260.23836	170.7
[M+NH4]+	279.27946	185.6
[M+K]+	300.20880	170.2
[M+H-H2O]+	244.24290	162.3
[M+HCOO]-	306.24384	188.7
[M+CH3COO]-	320.25949	201.7
[M+Na-2H]-	282.22031	174.0
[M]+	261.24509	173.3
[M]-	261.24619	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe