CID 25456

Einecs 268-521-8

Structural Information

Molecular Formula
C18H30O3S
SMILES
CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21/h12,14-16H,2-11,13H2,1H3,(H,19,20,21)
InChIKey
HRPQWSOMACYCRG-UHFFFAOYSA-N
Compound name
3-dodecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

414
Patents

326.19156 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.9
[M+Na]+ 349.18078 190.5
[M+NH4]+ 344.22538 187.1
[M+K]+ 365.15472 181.4
[M-H]- 325.18428 181.0
[M+Na-2H]- 347.16623 184.0
[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

No literature data available for this compound.

Patent stripe

patents stripe