CID 47002527

1-[3-methoxy-4-(methylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-7(11)8-4-5-10(13-3)9(6-8)12-2/h4-6H,1-3H3

InChIKey

QZQBQPARTIDLKX-UHFFFAOYSA-N

Compound name

1-(3-methoxy-4-methylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 196.0558 Da
Monoisotopic Mass: 2.1
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]+	197.06308	139.3
[M+Na]+	219.04502	148.1
[M-H]-	195.04852	143.7
[M+NH4]+	214.08962	159.7
[M+K]+	235.01896	145.9
[M+H-H2O]+	179.05306	133.7
[M+HCOO]-	241.05400	157.8
[M+CH3COO]-	255.06965	184.4
[M+Na-2H]-	217.03047	141.2
[M]+	196.05525	144.1
[M]-	196.05635	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe