CID 3087754

Octahydro-1,1'-dimethyl-2h,2'h-4,4'-bithiopyranium bis(methanesulfonate)

Structural Information

Molecular Formula
C12H22S2
SMILES
C[S+]1CCC(CC1)C2=CC[S+](CC2)C
InChI
InChI=1S/C12H22S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3,12H,4-10H2,1-2H3/q+2
InChIKey
ZWGGNGGTVBODKO-UHFFFAOYSA-N
Compound name
1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.11629 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12357 138.5
[M+Na]+ 253.10551 153.4
[M+NH4]+ 248.15011 151.8
[M+K]+ 269.07945 143.8
[M-H]- 229.10901 147.4
[M+Na-2H]- 251.09096 146.8
[M]+ 230.11574 144.9
[M]- 230.11684 144.9
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.