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]+ 279.05080 160.4
[M+Na]+ 301.03274 168.0
[M-H]- 277.03624 166.8
[M+NH4]+ 296.07734 176.7
[M+K]+ 317.00668 162.4
[M+H-H2O]+ 261.04078 153.6
[M+HCOO]- 323.04172 172.5
[M+CH3COO]- 337.05737 194.1
[M+Na-2H]- 299.01819 163.1
[M]+ 278.04297 162.8
[M]- 278.04407 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.