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

9
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

literature stripe

Patent stripe

patents stripe