CID 22788

2-methyl-2-phenyl-m-dithiane

Structural Information

Molecular Formula
C11H14S2
SMILES
CC1(SCCCS1)C2=CC=CC=C2
InChI
InChI=1S/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKey
CAVORIBXCDTNBO-UHFFFAOYSA-N
Compound name
2-methyl-2-phenyl-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

210.0537 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06098 141.5
[M+Na]+ 233.04292 147.9
[M-H]- 209.04642 147.3
[M+NH4]+ 228.08752 162.6
[M+K]+ 249.01686 143.7
[M+H-H2O]+ 193.05096 135.8
[M+HCOO]- 255.05190 152.1
[M+CH3COO]- 269.06755 153.4
[M+Na-2H]- 231.02837 144.4
[M]+ 210.05315 139.0
[M]- 210.05425 139.0
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