CID 92041821

Ns00094988

Structural Information

Molecular Formula
C22H38O3S
SMILES
CCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H38O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)21-16-18-22(19-17-21)26(23,24)25/h16-20H,3-15H2,1-2H3,(H,23,24,25)
InChIKey
SNBPTLOSIYPTLU-UHFFFAOYSA-N
Compound name
4-hexadecan-3-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.25418 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.261456 197.4
[M+Na]+ 405.243398 200.0
[M-H]- 381.246904 197.6
[M+NH4]+ 400.288003 209.1
[M+K]+ 421.217338 194.3
[M+H-H2O]+ 365.251440 189.7
[M+HCOO]- 427.252381 209.3
[M+CH3COO]- 441.268031 218.1
[M+Na-2H]- 403.228846 194.5
[M]+ 382.25363142 204.4
[M]- 382.25472858 204.4
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

No patent data available for this compound.