CID 139596965

C8-sulfophenyl alkyl carboxylic acid

Structural Information

Molecular Formula
C14H20O5S
SMILES
CC(CCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C14H20O5S/c1-11(5-3-2-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)
InChIKey
RPNJYFZZXFVGOF-UHFFFAOYSA-N
Compound name
7-(4-sulfophenyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.10315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11043 167.5
[M+Na]+ 323.09237 172.7
[M-H]- 299.09587 167.8
[M+NH4]+ 318.13697 181.4
[M+K]+ 339.06631 169.1
[M+H-H2O]+ 283.10041 161.4
[M+HCOO]- 345.10135 180.1
[M+CH3COO]- 359.11700 196.1
[M+Na-2H]- 321.07782 167.4
[M]+ 300.10260 171.3
[M]- 300.10370 171.3
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.