CID 199004

3-(alpha,beta-diethyl-p-methoxyphenethyl)pyridine

Structural Information

Molecular Formula

C₁₈H₂₃NO

SMILES

CCC(C1=CC=C(C=C1)OC)C(CC)C2=CN=CC=C2

InChI

InChI=1S/C18H23NO/c1-4-17(14-8-10-16(20-3)11-9-14)18(5-2)15-7-6-12-19-13-15/h6-13,17-18H,4-5H2,1-3H3

InChIKey

XSGHXRWWLUGHFV-UHFFFAOYSA-N

Compound name

3-[4-(4-methoxyphenyl)hexan-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 269.17798 Da
Monoisotopic Mass: 4.8
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]+	270.185256	166.2
[M+Na]+	292.167198	171.3
[M-H]-	268.170704	170.8
[M+NH4]+	287.211803	180.9
[M+K]+	308.141138	167.8
[M+H-H2O]+	252.175240	157.3
[M+HCOO]-	314.176181	186.1
[M+CH3COO]-	328.191831	201.5
[M+Na-2H]-	290.152646	169.0
[M]+	269.17743142	167.7
[M]-	269.17852858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe