CID 25219524

40279-32-1

Structural Information

Molecular Formula

C₇H₉NO₂S₂

SMILES

CCOC(=O)C1=CSC(=N1)SC

InChI

InChI=1S/C7H9NO2S2/c1-3-10-6(9)5-4-12-7(8-5)11-2/h4H,3H2,1-2H3

InChIKey

CTQNPBGNKPCYSR-UHFFFAOYSA-N

Compound name

ethyl 2-methylsulfanyl-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 203.00748 Da
Monoisotopic Mass: 2.4
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]+	204.014756	140.4
[M+Na]+	225.996698	150.0
[M-H]-	202.000204	143.3
[M+NH4]+	221.041303	161.0
[M+K]+	241.970638	147.4
[M+H-H2O]+	186.004740	134.9
[M+HCOO]-	248.005681	153.7
[M+CH3COO]-	262.021331	181.2
[M+Na-2H]-	223.982146	139.6
[M]+	203.00693142	145.8
[M]-	203.00802858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe