CID 63752580

Ethyl 3-(dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CCOC(=O)CC(=O)C1=C(N=C(S1)C)C

InChI

InChI=1S/C10H13NO3S/c1-4-14-9(13)5-8(12)10-6(2)11-7(3)15-10/h4-5H2,1-3H3

InChIKey

JTEOKENTXPZDLU-UHFFFAOYSA-N

Compound name

ethyl 3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.06161 Da
Monoisotopic Mass: 2.2
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]+	228.068886	149.4
[M+Na]+	250.050828	158.2
[M-H]-	226.054334	152.4
[M+NH4]+	245.095433	168.9
[M+K]+	266.024768	156.6
[M+H-H2O]+	210.058870	143.5
[M+HCOO]-	272.059811	166.8
[M+CH3COO]-	286.075461	188.4
[M+Na-2H]-	248.036276	147.9
[M]+	227.06106142	155.6
[M]-	227.06215858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe