CID 145286077

2093007-28-2

Structural Information

Molecular Formula

C₁₂H₁₆O₃S

SMILES

CCOC1=C(C=CC(=C1)C(=O)CSC)OC

InChI

InChI=1S/C12H16O3S/c1-4-15-12-7-9(10(13)8-16-3)5-6-11(12)14-2/h5-7H,4,8H2,1-3H3

InChIKey

OQVHBGZSXQXNTB-UHFFFAOYSA-N

Compound name

1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfanylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.08202 Da
Monoisotopic Mass: 2.6
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]+	241.08930	153.4
[M+Na]+	263.07124	165.1
[M+NH4]+	258.11584	161.3
[M+K]+	279.04518	157.0
[M-H]-	239.07474	155.0
[M+Na-2H]-	261.05669	158.3
[M]+	240.08147	156.0
[M]-	240.08257	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe