CID 33975

Benzenesulfonic acid, undecyl-, sodium salt

Structural Information

Molecular Formula
C17H28O3S
SMILES
CCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-14-17(15-16)21(18,19)20/h11,13-15H,2-10,12H2,1H3,(H,18,19,20)
InChIKey
XTCNQNOXKLHEBB-UHFFFAOYSA-N
Compound name
3-undecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

312.1759 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18318 175.6
[M+Na]+ 335.16512 180.8
[M-H]- 311.16862 176.9
[M+NH4]+ 330.20972 190.3
[M+K]+ 351.13906 175.7
[M+H-H2O]+ 295.17316 168.8
[M+HCOO]- 357.17410 190.2
[M+CH3COO]- 371.18975 202.5
[M+Na-2H]- 333.15057 176.2
[M]+ 312.17535 181.4
[M]- 312.17645 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

No literature data available for this compound.

Patent stripe

patents stripe