CID 241848

S-phenyl 4-methylbenzenesulfonothioate

Structural Information

Molecular Formula
C13H12O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC2=CC=CC=C2
InChI
InChI=1S/C13H12O2S2/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
PAIRPKMSBFJAQB-UHFFFAOYSA-N
Compound name
1-methyl-4-phenylsulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

264.02786 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03514 155.9
[M+Na]+ 287.01708 165.1
[M-H]- 263.02058 162.7
[M+NH4]+ 282.06168 173.1
[M+K]+ 302.99102 159.2
[M+H-H2O]+ 247.02512 149.3
[M+HCOO]- 309.02606 169.2
[M+CH3COO]- 323.04171 191.5
[M+Na-2H]- 285.00253 159.3
[M]+ 264.02731 158.9
[M]- 264.02841 158.9
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.