CID 16652

Benzenesulfonic acid, 4-sec-dodecyl-, sodium salt

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

70
Patents

326.19156 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.7
[M+Na]+ 349.18078 189.9
[M+NH4]+ 344.22538 186.7
[M+K]+ 365.15472 181.6
[M-H]- 325.18428 180.5
[M+Na-2H]- 347.16623 183.4
[M]+ 326.19101 182.3
[M]- 326.19211 182.3
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