CID 3023839

94159-32-7

Structural Information

Molecular Formula

C₁₂H₁₉NO₂S

SMILES

CCCCCC(=O)OCCC1=C(N=CS1)C

InChI

InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3

InChIKey

VJULDCZELAIZHC-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 35
Patents: 241.11365 Da
Monoisotopic Mass: 3.3
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]+	242.12093	156.7
[M+Na]+	264.10287	164.1
[M-H]-	240.10637	159.0
[M+NH4]+	259.14747	175.7
[M+K]+	280.07681	161.6
[M+H-H2O]+	224.11091	150.1
[M+HCOO]-	286.11185	174.2
[M+CH3COO]-	300.12750	191.2
[M+Na-2H]-	262.08832	155.8
[M]+	241.11310	163.1
[M]-	241.11420	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe