CID 276619

S-dodecyl 4-methylbenzenesulfonothioate

Structural Information

Molecular Formula
C19H32O2S2
SMILES
CCCCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C19H32O2S2/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKey
RLODWPRNQMBLQI-UHFFFAOYSA-N
Compound name
1-dodecylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

356.1844 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19168 185.4
[M+Na]+ 379.17362 190.0
[M-H]- 355.17712 187.2
[M+NH4]+ 374.21822 199.2
[M+K]+ 395.14756 183.3
[M+H-H2O]+ 339.18166 177.9
[M+HCOO]- 401.18260 195.0
[M+CH3COO]- 415.19825 213.2
[M+Na-2H]- 377.15907 183.4
[M]+ 356.18385 192.8
[M]- 356.18495 192.8
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