CID 431757

Benzyl 2-sulfanylacetate

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

C1=CC=C(C=C1)COC(=O)CS

InChI

InChI=1S/C9H10O2S/c10-9(7-12)11-6-8-4-2-1-3-5-8/h1-5,12H,6-7H2

InChIKey

XTCXSNIRIUQZLY-UHFFFAOYSA-N

Compound name

benzyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 182.04015 Da
Monoisotopic Mass: 2.3
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