CID 85569

4-hexadecylbenzenesulfonic acid

Structural Information

Molecular Formula
C22H38O3S
SMILES
CCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25/h17-20H,2-16H2,1H3,(H,23,24,25)
InChIKey
KJORMGGHDPSQSX-UHFFFAOYSA-N
Compound name
4-hexadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

382.25418 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.26146 197.2
[M+Na]+ 405.24340 200.1
[M-H]- 381.24690 197.4
[M+NH4]+ 400.28800 209.0
[M+K]+ 421.21734 193.9
[M+H-H2O]+ 365.25144 189.4
[M+HCOO]- 427.25238 210.1
[M+CH3COO]- 441.26803 217.3
[M+Na-2H]- 403.22885 195.4
[M]+ 382.25363 204.8
[M]- 382.25473 204.8
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