CID 2758911

62936-31-6

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

CCOC(=O)C(=O)C1=CC=C(C=C1)SC

InChI

InChI=1S/C11H12O3S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3

InChIKey

AAVSFTKDXIEMEI-UHFFFAOYSA-N

Compound name

ethyl 2-(4-methylsulfanylphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 224.05072 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]+	225.05800	148.6
[M+Na]+	247.03994	159.9
[M+NH4]+	242.08454	156.3
[M+K]+	263.01388	152.5
[M-H]-	223.04344	149.7
[M+Na-2H]-	245.02539	153.5
[M]+	224.05017	150.9
[M]-	224.05127	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe