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]+ 425.308396 209.4
[M+Na]+ 447.290338 211.8
[M-H]- 423.293844 209.3
[M+NH4]+ 442.334943 219.7
[M+K]+ 463.264278 204.9
[M+H-H2O]+ 407.298380 201.2
[M+HCOO]- 469.299321 221.2
[M+CH3COO]- 483.314971 227.3
[M+Na-2H]- 445.275786 205.5
[M]+ 424.30057142 218.4
[M]- 424.30166858 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