CID 123375

Methyl (phenylthio)acetate

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

COC(=O)CSC1=CC=CC=C1

InChI

InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

MUNSXQQODXYRKI-UHFFFAOYSA-N

Compound name

methyl 2-phenylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 182.04015 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]+	183.047426	136.7
[M+Na]+	205.029368	144.4
[M-H]-	181.032874	140.6
[M+NH4]+	200.073973	157.2
[M+K]+	221.003308	142.4
[M+H-H2O]+	165.037410	130.9
[M+HCOO]-	227.038351	155.7
[M+CH3COO]-	241.054001	178.5
[M+Na-2H]-	203.014816	140.4
[M]+	182.03960142	140.3
[M]-	182.04069858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe