CID 73557157

Benzenesulfonic acid, methyloctadecyl-, sodium salt

Structural Information

Molecular Formula
C25H44O3S
SMILES
CCCCCCCCCCCCCCCCC(C)C1=CC(=C(C=C1)C)S(=O)(=O)O
InChI
InChI=1S/C25H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)24-20-19-23(3)25(21-24)29(26,27)28/h19-22H,4-18H2,1-3H3,(H,26,27,28)
InChIKey
AEYGPDYDHLTCGN-UHFFFAOYSA-N
Compound name
2-methyl-5-octadecan-2-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.30112 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30840 209.5
[M+Na]+ 447.29034 211.6
[M-H]- 423.29384 209.4
[M+NH4]+ 442.33494 219.7
[M+K]+ 463.26428 205.3
[M+H-H2O]+ 407.29838 201.5
[M+HCOO]- 469.29932 220.3
[M+CH3COO]- 483.31497 228.1
[M+Na-2H]- 445.27579 204.6
[M]+ 424.30057 217.9
[M]- 424.30167 217.9
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.