CID 94496

Benzenesulfonic acid, heptadecyl-

Structural Information

Molecular Formula
C23H40O3S
SMILES
CCCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(21-19-22)27(24,25)26/h18-21H,2-17H2,1H3,(H,24,25,26)
InChIKey
YEXQTVXCDFZSCZ-UHFFFAOYSA-N
Compound name
4-heptadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

396.2698 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27708 201.5
[M+Na]+ 419.25902 203.9
[M-H]- 395.26252 201.4
[M+NH4]+ 414.30362 212.6
[M+K]+ 435.23296 197.4
[M+H-H2O]+ 379.26706 193.4
[M+HCOO]- 441.26800 214.1
[M+CH3COO]- 455.28365 220.2
[M+Na-2H]- 417.24447 199.2
[M]+ 396.26925 209.4
[M]- 396.27035 209.4
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