CID 101655828

Fema no. 4278

Structural Information

Molecular Formula

C₁₀H₁₅NO₂S

SMILES

CC1=C(SC=N1)CCOC(=O)C(C)C

InChI

InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)11-6-14-9/h6-7H,4-5H2,1-3H3

InChIKey

XFOARQASJMBHPI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 213.08235 Da
Monoisotopic Mass: 2.5
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]+	214.089626	148.1
[M+Na]+	236.071568	156.0
[M-H]-	212.075074	150.8
[M+NH4]+	231.116173	168.1
[M+K]+	252.045508	154.5
[M+H-H2O]+	196.079610	142.0
[M+HCOO]-	258.080551	165.1
[M+CH3COO]-	272.096201	186.1
[M+Na-2H]-	234.057016	147.0
[M]+	213.08180142	153.1
[M]-	213.08289858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe