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 148.3
[M+Na]+ 247.05856 155.5
[M-H]- 223.06206 154.8
[M+NH4]+ 242.10316 169.3
[M+K]+ 263.03250 151.4
[M+H-H2O]+ 207.06660 142.8
[M+HCOO]- 269.06754 159.7
[M+CH3COO]- 283.08319 160.6
[M+Na-2H]- 245.04401 146.0
[M]+ 224.06879 148.1
[M]- 224.06989 148.1
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.