CID 54558761

Methyl 2-[2-(methylsulfanyl)phenyl]acetate

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

COC(=O)CC1=CC=CC=C1SC

InChI

InChI=1S/C10H12O2S/c1-12-10(11)7-8-5-3-4-6-9(8)13-2/h3-6H,7H2,1-2H3

InChIKey

ZPAXPKLCVUYKPO-UHFFFAOYSA-N

Compound name

methyl 2-(2-methylsulfanylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 196.0558 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]+	197.063076	140.4
[M+Na]+	219.045018	148.5
[M-H]-	195.048524	144.5
[M+NH4]+	214.089623	160.6
[M+K]+	235.018958	146.3
[M+H-H2O]+	179.053060	134.7
[M+HCOO]-	241.054001	159.0
[M+CH3COO]-	255.069651	182.6
[M+Na-2H]-	217.030466	143.0
[M]+	196.05525142	144.7
[M]-	196.05634858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe