CID 8485

4-dodecylbenzenesulfonic acid

Structural Information

Molecular Formula
C18H30O3S
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
InChIKey
KWXICGTUELOLSQ-UHFFFAOYSA-N
Compound name
4-dodecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

12035
Patents

326.19156 Da
Monoisotopic Mass

7.0
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

literature stripe

Patent stripe

patents stripe