CID 15900

Dodecyl benzenesulfonate

Structural Information

Molecular Formula
C18H30O3S
SMILES
CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKey
YRIUSKIDOIARQF-UHFFFAOYSA-N
Compound name
dodecyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

118
References

76908
Patents

326.19156 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.8
[M+Na]+ 349.18078 190.6
[M+NH4]+ 344.22538 187.3
[M+K]+ 365.15472 180.9
[M-H]- 325.18428 181.3
[M+Na-2H]- 347.16623 184.7
[M]+ 326.19101 182.7
[M]- 326.19211 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe