CID 20478723

Phenyl 1-pentadecanesulfonate

Structural Information

Molecular Formula
C21H36O3S
SMILES
CCCCCCCCCCCCCCCS(=O)(=O)OC1=CC=CC=C1
InChI
InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(22,23)24-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKey
UDKSLGIUCGAZTK-UHFFFAOYSA-N
Compound name
phenyl pentadecane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1947
Patents

368.23853 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.24581 193.7
[M+Na]+ 391.22775 196.6
[M-H]- 367.23125 195.1
[M+NH4]+ 386.27235 206.4
[M+K]+ 407.20169 191.5
[M+H-H2O]+ 351.23579 185.5
[M+HCOO]- 413.23673 208.5
[M+CH3COO]- 427.25238 215.7
[M+Na-2H]- 389.21320 193.3
[M]+ 368.23798 202.4
[M]- 368.23908 202.4
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