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

36
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 202.3
[M+Na]+ 419.25902 210.8
[M+NH4]+ 414.30362 207.5
[M+K]+ 435.23296 200.5
[M-H]- 395.26252 202.1
[M+Na-2H]- 417.24447 204.2
[M]+ 396.26925 203.8
[M]- 396.27035 203.8
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