CID 55023

83521-81-7

Structural Information

Molecular Formula
C12H16S2
SMILES
CC1CSC(S1)C(C)C2=CC=CC=C2
InChI
InChI=1S/C12H16S2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKey
BYDCYSBHNYHCCP-UHFFFAOYSA-N
Compound name
4-methyl-2-(1-phenylethyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06934 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07662 146.8
[M+Na]+ 247.05856 158.0
[M+NH4]+ 242.10316 157.7
[M+K]+ 263.03250 148.7
[M-H]- 223.06206 151.8
[M+Na-2H]- 245.04401 153.0
[M]+ 224.06879 150.8
[M]- 224.06989 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.