CID 276623

S-benzyl 4-methylbenzenesulfonothioate

Structural Information

Molecular Formula
C14H14O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCC2=CC=CC=C2
InChI
InChI=1S/C14H14O2S2/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
AJHXMWXYVYOBQI-UHFFFAOYSA-N
Compound name
1-benzylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

278.04352 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.050796 160.1
[M+Na]+ 301.032738 168.9
[M-H]- 277.036244 166.8
[M+NH4]+ 296.077343 176.8
[M+K]+ 317.006678 162.8
[M+H-H2O]+ 261.040780 153.3
[M+HCOO]- 323.041721 173.2
[M+CH3COO]- 337.057371 194.4
[M+Na-2H]- 299.018186 163.1
[M]+ 278.04297142 163.4
[M]- 278.04406858 163.4
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