CID 38772

41159-07-3

Structural Information

Molecular Formula

C₁₁H₁₄OS₂

SMILES

CC1(SCCS1)C2=CC=C(C=C2)OC

InChI

InChI=1S/C11H14OS2/c1-11(13-7-8-14-11)9-3-5-10(12-2)6-4-9/h3-6H,7-8H2,1-2H3

InChIKey

WUZOAFMBBSBHAQ-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-2-methyl-1,3-dithiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.04861 Da
Monoisotopic Mass: 3.1
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]+	227.05589	146.9
[M+Na]+	249.03783	155.4
[M-H]-	225.04133	153.6
[M+NH4]+	244.08243	169.7
[M+K]+	265.01177	151.8
[M+H-H2O]+	209.04587	142.1
[M+HCOO]-	271.04681	159.9
[M+CH3COO]-	285.06246	159.9
[M+Na-2H]-	247.02328	147.8
[M]+	226.04806	148.7
[M]-	226.04916	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.