CID 539363

2-(5-methylthiazol-4-yl)ethyl acetate

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC1=C(N=CS1)CCOC(=O)C

InChI

InChI=1S/C8H11NO2S/c1-6-8(9-5-12-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

InChIKey

HRVQAYSAODWHDV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 185.05106 Da
Monoisotopic Mass: 1.5
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]+	186.058336	138.7
[M+Na]+	208.040278	147.8
[M-H]-	184.043784	141.7
[M+NH4]+	203.084883	160.0
[M+K]+	224.014218	146.4
[M+H-H2O]+	168.048320	132.9
[M+HCOO]-	230.049261	157.5
[M+CH3COO]-	244.064911	179.3
[M+Na-2H]-	206.025726	139.8
[M]+	185.05051142	143.7
[M]-	185.05160858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe