CID 173922

Benzenesulfonic acid, dodecyldimethyl-

Structural Information

Molecular Formula
C20H34O3S
SMILES
CCCCCCCCCCCCC1=C(C(=C(C=C1)S(=O)(=O)O)C)C
InChI
InChI=1S/C20H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(24(21,22)23)18(3)17(19)2/h15-16H,4-14H2,1-3H3,(H,21,22,23)
InChIKey
JFKOFADWYMNTLP-UHFFFAOYSA-N
Compound name
4-dodecyl-2,3-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

95
Patents

354.22287 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.230146 187.2
[M+Na]+ 377.212088 192.6
[M-H]- 353.215594 188.5
[M+NH4]+ 372.256693 200.7
[M+K]+ 393.186028 187.0
[M+H-H2O]+ 337.220130 180.3
[M+HCOO]- 399.221071 200.7
[M+CH3COO]- 413.236721 213.8
[M+Na-2H]- 375.197536 185.1
[M]+ 354.22232142 194.8
[M]- 354.22341858 194.8
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