CID 257647

Dtxsid90951951

Structural Information

Molecular Formula
C14H14O2S2
SMILES
CC1=CC=C(C=C1)SS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H14O2S2/c1-11-3-7-13(8-4-11)17-18(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey
HSAROCRPZOYKGS-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

278.04352 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.050796 159.4
[M+Na]+ 301.032738 168.9
[M-H]- 277.036244 166.4
[M+NH4]+ 296.077343 176.4
[M+K]+ 317.006678 162.9
[M+H-H2O]+ 261.040780 152.8
[M+HCOO]- 323.041721 172.4
[M+CH3COO]- 337.057371 195.5
[M+Na-2H]- 299.018186 161.8
[M]+ 278.04297142 163.1
[M]- 278.04406858 163.1
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