CID 91622753

83080-84-6

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CC(=O)C1=C(C=CC=C1S)OC

InChI

InChI=1S/C9H10O2S/c1-6(10)9-7(11-2)4-3-5-8(9)12/h3-5,12H,1-2H3

InChIKey

UPIFWAQTPPDHBS-UHFFFAOYSA-N

Compound name

1-(2-methoxy-6-sulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.04015 Da
Monoisotopic Mass: 1.7
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]+	183.04743	134.7
[M+Na]+	205.02937	143.9
[M-H]-	181.03287	139.3
[M+NH4]+	200.07397	155.7
[M+K]+	221.00331	142.0
[M+H-H2O]+	165.03741	129.3
[M+HCOO]-	227.03835	153.5
[M+CH3COO]-	241.05400	181.4
[M+Na-2H]-	203.01482	137.1
[M]+	182.03960	139.1
[M]-	182.04070	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.