CID 169130

Potassium pentadecylbenzenesulfonate

Structural Information

Molecular Formula
C21H36O3S
SMILES
CCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24)
InChIKey
QQBZFCFCMKHPPC-UHFFFAOYSA-N
Compound name
2-pentadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

964
Patents

368.23853 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.24581 192.9
[M+Na]+ 391.22775 196.3
[M-H]- 367.23125 193.3
[M+NH4]+ 386.27235 205.3
[M+K]+ 407.20169 190.3
[M+H-H2O]+ 351.23579 185.3
[M+HCOO]- 413.23673 206.2
[M+CH3COO]- 427.25238 214.3
[M+Na-2H]- 389.21320 191.6
[M]+ 368.23798 200.2
[M]- 368.23908 200.2
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