CID 3087754

116196-85-1

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 146.4
[M+Na]+ 253.10551 150.3
[M-H]- 229.10901 152.1
[M+NH4]+ 248.15011 164.1
[M+K]+ 269.07945 135.9
[M+H-H2O]+ 213.11355 145.5
[M+HCOO]- 275.11449 153.1
[M+CH3COO]- 289.13014 177.2
[M+Na-2H]- 251.09096 148.6
[M]+ 230.11574 138.7
[M]- 230.11684 138.7
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.