CID 25199

2-(4-chlorophenyl)-1,3-dithiane

Structural Information

Molecular Formula
C10H11ClS2
SMILES
C1CSC(SC1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2
InChIKey
DMMIKGLVFJCJDY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

229.99907 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.00635 142.5
[M+Na]+ 252.98829 149.9
[M-H]- 228.99179 148.7
[M+NH4]+ 248.03289 162.0
[M+K]+ 268.96223 144.1
[M+H-H2O]+ 212.99633 137.6
[M+HCOO]- 274.99727 148.9
[M+CH3COO]- 289.01292 154.5
[M+Na-2H]- 250.97374 143.5
[M]+ 229.99852 141.5
[M]- 229.99962 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe