CID 562502

Methyl 2-(benzylthio)acetate

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

COC(=O)CSCC1=CC=CC=C1

InChI

InChI=1S/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

QQDHRVYAGDFBOI-UHFFFAOYSA-N

Compound name

methyl 2-benzylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 196.0558 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]+	197.063076	141.3
[M+Na]+	219.045018	148.5
[M-H]-	195.048524	145.0
[M+NH4]+	214.089623	161.2
[M+K]+	235.018958	146.2
[M+H-H2O]+	179.053060	135.3
[M+HCOO]-	241.054001	159.9
[M+CH3COO]-	255.069651	181.5
[M+Na-2H]-	217.030466	144.4
[M]+	196.05525142	145.2
[M]-	196.05634858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe