CID 20849316

Ns00066747

Structural Information

Molecular Formula
C17H28O3S
SMILES
CCC(CC)CCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C17H28O3S/c1-3-15(4-2)9-7-5-6-8-10-16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)
InChIKey
FTBBCQCACFWBKI-UHFFFAOYSA-N
Compound name
4-(7-ethylnonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1759 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.183176 175.6
[M+Na]+ 335.165118 180.4
[M-H]- 311.168624 176.9
[M+NH4]+ 330.209723 190.2
[M+K]+ 351.139058 175.9
[M+H-H2O]+ 295.173160 168.9
[M+HCOO]- 357.174101 189.1
[M+CH3COO]- 371.189751 203.3
[M+Na-2H]- 333.150566 175.1
[M]+ 312.17535142 180.8
[M]- 312.17644858 180.8
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

No patent data available for this compound.