CID 22934862

79247-96-4

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CCOC(=O)C1=NC(=C(S1)C)C

InChI

InChI=1S/C8H11NO2S/c1-4-11-8(10)7-9-5(2)6(3)12-7/h4H2,1-3H3

InChIKey

SDDWDLQDWDNKSS-UHFFFAOYSA-N

Compound name

ethyl 4,5-dimethyl-1,3-thiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 185.05106 Da
Monoisotopic Mass: 2.3
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]+	186.058336	137.9
[M+Na]+	208.040278	147.9
[M-H]-	184.043784	141.3
[M+NH4]+	203.084883	159.5
[M+K]+	224.014218	146.4
[M+H-H2O]+	168.048320	132.4
[M+HCOO]-	230.049261	156.6
[M+CH3COO]-	244.064911	180.4
[M+Na-2H]-	206.025726	138.3
[M]+	185.05051142	143.2
[M]-	185.05160858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe