CID 21547

2-phenyl-1,3-dithiane

Structural Information

Molecular Formula
C10H12S2
SMILES
C1CSC(SC1)C2=CC=CC=C2
InChI
InChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
InChIKey
GXKPARDRBFURON-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

546
Patents

196.03804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.045316 137.0
[M+Na]+ 219.027258 143.1
[M-H]- 195.030764 142.8
[M+NH4]+ 214.071863 156.7
[M+K]+ 235.001198 138.8
[M+H-H2O]+ 179.035300 131.0
[M+HCOO]- 241.036241 148.0
[M+CH3COO]- 255.051891 149.0
[M+Na-2H]- 217.012706 139.0
[M]+ 196.03749142 133.8
[M]- 196.03858858 133.8
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