CID 720776

Ethyl 2-methoxy-4-(methylthio)benzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₃S

SMILES

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

InChI

InChI=1S/C11H14O3S/c1-4-14-11(12)9-6-5-8(15-3)7-10(9)13-2/h5-7H,4H2,1-3H3

InChIKey

RLAOLSFGNWRDJW-UHFFFAOYSA-N

Compound name

ethyl 2-methoxy-4-methylsulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 226.06636 Da
Monoisotopic Mass: 2.6
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]+	227.07364	149.2
[M+Na]+	249.05558	161.2
[M+NH4]+	244.10018	157.3
[M+K]+	265.02952	153.3
[M-H]-	225.05908	150.9
[M+Na-2H]-	247.04103	154.3
[M]+	226.06581	151.8
[M]-	226.06691	151.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.