CID 86124629

4-ethyl-2-octylthiazole

Structural Information

Molecular Formula

C₁₃H₂₃NS

SMILES

CCCCCCCCC1=NC(=CS1)CC

InChI

InChI=1S/C13H23NS/c1-3-5-6-7-8-9-10-13-14-12(4-2)11-15-13/h11H,3-10H2,1-2H3

InChIKey

ZUKSKAIZUYAFJE-UHFFFAOYSA-N

Compound name

4-ethyl-2-octyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.15512 Da
Monoisotopic Mass: 5.7
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]+	226.16240	154.1
[M+Na]+	248.14434	161.3
[M-H]-	224.14784	156.1
[M+NH4]+	243.18894	174.0
[M+K]+	264.11828	157.9
[M+H-H2O]+	208.15238	147.4
[M+HCOO]-	270.15332	171.7
[M+CH3COO]-	284.16897	191.2
[M+Na-2H]-	246.12979	153.6
[M]+	225.15457	159.4
[M]-	225.15567	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe