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
1
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]+ 197.04532 137.0
[M+Na]+ 219.02726 143.1
[M-H]- 195.03076 142.8
[M+NH4]+ 214.07186 156.7
[M+K]+ 235.00120 138.8
[M+H-H2O]+ 179.03530 131.0
[M+HCOO]- 241.03624 148.0
[M+CH3COO]- 255.05189 149.0
[M+Na-2H]- 217.01271 139.0
[M]+ 196.03749 133.8
[M]- 196.03859 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.