CID 29933357

324742-96-3

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3

InChIKey

KXYXTLJGFPUWOE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 47
Patents: 199.0667 Da
Monoisotopic Mass: 1.9
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]+	200.07398	144.8
[M+Na]+	222.05592	155.1
[M+NH4]+	217.10052	152.7
[M+K]+	238.02986	149.3
[M-H]-	198.05942	145.2
[M+Na-2H]-	220.04137	148.5
[M]+	199.06615	146.7
[M]-	199.06725	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe