CID 13642521

105126-90-7

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

COC1=CC=C(C=C1)SCC=O

InChI

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

InChIKey

MXHISBNGLWMWFO-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)sulfanylacetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 182.04015 Da
Monoisotopic Mass: 1.9
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	135.4
[M+Na]+	205.029368	144.1
[M-H]-	181.032874	139.5
[M+NH4]+	200.073973	156.2
[M+K]+	221.003308	141.7
[M+H-H2O]+	165.037410	129.7
[M+HCOO]-	227.038351	155.4
[M+CH3COO]-	241.054001	179.5
[M+Na-2H]-	203.014816	139.6
[M]+	182.03960142	140.0
[M]-	182.04069858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe