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
4
Annotation Hits

0
References

1959
Patents

368.23853 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.245806 193.7
[M+Na]+ 391.227748 196.6
[M-H]- 367.231254 195.1
[M+NH4]+ 386.272353 206.4
[M+K]+ 407.201688 191.5
[M+H-H2O]+ 351.235790 185.5
[M+HCOO]- 413.236731 208.5
[M+CH3COO]- 427.252381 215.7
[M+Na-2H]- 389.213196 193.3
[M]+ 368.23798142 202.4
[M]- 368.23907858 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