CID 91865

Benzenesulfonic acid, methyloctadecyl-

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
2
Annotation Hits

0
References

19
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 209.4
[M+Na]+ 447.29034 211.8
[M-H]- 423.29384 209.3
[M+NH4]+ 442.33494 219.7
[M+K]+ 463.26428 204.9
[M+H-H2O]+ 407.29838 201.2
[M+HCOO]- 469.29932 221.2
[M+CH3COO]- 483.31497 227.3
[M+Na-2H]- 445.27579 205.5
[M]+ 424.30057 218.4
[M]- 424.30167 218.4
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