CID 91865

56448-49-8

Structural Information

Molecular Formula
C25H44O3S
SMILES
CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1)S(=O)(=O)O)C
InChI
InChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-25(29(26,27)28)21-20-23(24)2/h20-22H,3-19H2,1-2H3,(H,26,27,28)
InChIKey
XOMLNUXJIAKVNE-UHFFFAOYSA-N
Compound name
4-methyl-3-octadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

424.30112 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30840 210.9
[M+Na]+ 447.29034 219.3
[M+NH4]+ 442.33494 215.8
[M+K]+ 463.26428 208.8
[M-H]- 423.29384 210.6
[M+Na-2H]- 445.27579 212.1
[M]+ 424.30057 212.4
[M]- 424.30167 212.4
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

patents stripe