CID 38775

Brn 5517968

Structural Information

Molecular Formula

C₁₁H₁₃FS₂

SMILES

CCC1(SCCS1)C2=CC=C(C=C2)F

InChI

InChI=1S/C11H13FS2/c1-2-11(13-7-8-14-11)9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3

InChIKey

IEBZUNXXAKBBHS-UHFFFAOYSA-N

Compound name

2-ethyl-2-(4-fluorophenyl)-1,3-dithiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.04427 Da
Monoisotopic Mass: 3.7
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]+	229.05155	146.4
[M+Na]+	251.03349	157.2
[M+NH4]+	246.07809	158.1
[M+K]+	267.00743	145.8
[M-H]-	227.03699	149.9
[M+Na-2H]-	249.01894	153.9
[M]+	228.04372	150.1
[M]-	228.04482	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe