CID 80171

6068-28-6

Structural Information

Molecular Formula
C23H40O3S
SMILES
CCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C23H40O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27(24,25)23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3
InChIKey
RXHIZFMFPLHZDT-UHFFFAOYSA-N
Compound name
hexadecyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

396.2698 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27708 201.7
[M+Na]+ 419.25902 204.6
[M-H]- 395.26252 203.1
[M+NH4]+ 414.30362 213.6
[M+K]+ 435.23296 199.0
[M+H-H2O]+ 379.26706 193.4
[M+HCOO]- 441.26800 215.8
[M+CH3COO]- 455.28365 222.8
[M+Na-2H]- 417.24447 199.7
[M]+ 396.26925 211.5
[M]- 396.27035 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe