CID 276621

Nsc124782

Structural Information

Molecular Formula
C18H30O2S2
SMILES
CCCCCCCCCCCCSS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H30O2S2/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKey
BZDBCNNPIPQCBV-UHFFFAOYSA-N
Compound name
dodecylsulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.16873 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17601 182.0
[M+Na]+ 365.15795 186.3
[M-H]- 341.16145 183.6
[M+NH4]+ 360.20255 196.0
[M+K]+ 381.13189 179.8
[M+H-H2O]+ 325.16599 174.4
[M+HCOO]- 387.16693 192.0
[M+CH3COO]- 401.18258 209.2
[M+Na-2H]- 363.14340 181.0
[M]+ 342.16818 188.7
[M]- 342.16928 188.7
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

patents stripe