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

78
Patents

354.22287 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.23015 187.2
[M+Na]+ 377.21209 192.6
[M-H]- 353.21559 188.5
[M+NH4]+ 372.25669 200.7
[M+K]+ 393.18603 187.0
[M+H-H2O]+ 337.22013 180.3
[M+HCOO]- 399.22107 200.7
[M+CH3COO]- 413.23672 213.8
[M+Na-2H]- 375.19754 185.1
[M]+ 354.22232 194.8
[M]- 354.22342 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