CID 241849

Nsc49726

Structural Information

Molecular Formula
C14H14O2S2
SMILES
CSS(=O)(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C14H14O2S2/c1-17-18(15,16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKey
MLYFRQGXWZHJSU-UHFFFAOYSA-N
Compound name
[methylsulfanylsulfonyl(phenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.04352 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.050796 160.4
[M+Na]+ 301.032738 168.0
[M-H]- 277.036244 166.8
[M+NH4]+ 296.077343 176.7
[M+K]+ 317.006678 162.4
[M+H-H2O]+ 261.040780 153.6
[M+HCOO]- 323.041721 172.5
[M+CH3COO]- 337.057371 194.1
[M+Na-2H]- 299.018186 163.1
[M]+ 278.04297142 162.8
[M]- 278.04406858 162.8
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.