CID 38222

Benzenesulfonic acid, undecyl-

Structural Information

Molecular Formula
C17H28O3S
SMILES
CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
InChIKey
UCDCOJNNUVYFKJ-UHFFFAOYSA-N
Compound name
4-undecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

945
Patents

312.1759 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.183176 175.6
[M+Na]+ 335.165118 180.8
[M-H]- 311.168624 176.9
[M+NH4]+ 330.209723 190.3
[M+K]+ 351.139058 175.7
[M+H-H2O]+ 295.173160 168.8
[M+HCOO]- 357.174101 190.2
[M+CH3COO]- 371.189751 202.5
[M+Na-2H]- 333.150566 176.2
[M]+ 312.17535142 181.4
[M]- 312.17644858 181.4
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