CID 138401277

1-hexadecanesulfonic acid, (dimethylphenyl)-

Structural Information

Molecular Formula
C24H42O3S
SMILES
CCCCCCCCCC(CCCCCCS(=O)(=O)O)C1=CC(=C(C=C1)C)C
InChI
InChI=1S/C24H42O3S/c1-4-5-6-7-8-9-12-15-23(24-18-17-21(2)22(3)20-24)16-13-10-11-14-19-28(25,26)27/h17-18,20,23H,4-16,19H2,1-3H3,(H,25,26,27)
InChIKey
UCIJMGGHYCPRJY-UHFFFAOYSA-N
Compound name
7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.28546 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.29274 205.2
[M+Na]+ 433.27468 207.7
[M-H]- 409.27818 205.4
[M+NH4]+ 428.31928 216.0
[M+K]+ 449.24862 201.7
[M+H-H2O]+ 393.28272 197.4
[M+HCOO]- 455.28366 216.4
[M+CH3COO]- 469.29931 225.1
[M+Na-2H]- 431.26013 200.8
[M]+ 410.28491 213.3
[M]- 410.28601 213.3
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.