CID 156981

Benzenesulfonic acid, 4-pentadecyl-

Structural Information

Molecular Formula
C21H36O3S
SMILES
CCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H,22,23,24)
InChIKey
VUYWJXDCUBLTLO-UHFFFAOYSA-N
Compound name
4-pentadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

368.23853 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.245806 192.9
[M+Na]+ 391.227748 196.3
[M-H]- 367.231254 193.3
[M+NH4]+ 386.272353 205.3
[M+K]+ 407.201688 190.3
[M+H-H2O]+ 351.235790 185.3
[M+HCOO]- 413.236731 206.2
[M+CH3COO]- 427.252381 214.3
[M+Na-2H]- 389.213196 191.6
[M]+ 368.23798142 200.2
[M]- 368.23907858 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