CID 494139

18260-42-9

Structural Information

Molecular Formula
C11H11S4
SMILES
CSC1=C(C(=[S+]S1)SC)C2=CC=CC=C2
InChI
InChI=1S/C11H11S4/c1-12-10-9(11(13-2)15-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1
InChIKey
KRQJZOIRWQSKOG-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfanyl)-4-phenyldithiol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

270.97437 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.98165 151.6
[M+Na]+ 293.96359 162.0
[M-H]- 269.96709 157.3
[M+NH4]+ 289.00819 169.7
[M+K]+ 309.93753 148.2
[M+H-H2O]+ 253.97163 148.8
[M+HCOO]- 315.97257 154.9
[M+CH3COO]- 329.98822 190.2
[M+Na-2H]- 291.94904 152.5
[M]+ 270.97382 150.0
[M]- 270.97492 150.0
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

No patent data available for this compound.