CID 173812

61551-61-9

Structural Information

Molecular Formula
C21H37S
SMILES
CCCCCCCCCCCCC1=CC=CC=C1C[S+](C)C
InChI
InChI=1S/C21H37S/c1-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21(20)19-22(2)3/h14-15,17-18H,4-13,16,19H2,1-3H3/q+1
InChIKey
ZOCSLAWBAUIACL-UHFFFAOYSA-N
Compound name
(2-dodecylphenyl)methyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

321.2616 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.26888 184.0
[M+Na]+ 344.25082 187.0
[M-H]- 320.25432 186.1
[M+NH4]+ 339.29542 199.0
[M+K]+ 360.22476 176.3
[M+H-H2O]+ 304.25886 179.0
[M+HCOO]- 366.25980 197.9
[M+CH3COO]- 380.27545 206.8
[M+Na-2H]- 342.23627 182.9
[M]+ 321.26105 188.7
[M]- 321.26215 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