CID 139596399

C7-spc

Structural Information

Molecular Formula
C13H18O5S
SMILES
CC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C13H18O5S/c1-10(4-2-3-5-13(14)15)11-6-8-12(9-7-11)19(16,17)18/h6-10H,2-5H2,1H3,(H,14,15)(H,16,17,18)
InChIKey
OGZPAXOHMKETJT-UHFFFAOYSA-N
Compound name
6-(4-sulfophenyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0875 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.094776 163.1
[M+Na]+ 309.076718 168.7
[M-H]- 285.080224 163.6
[M+NH4]+ 304.121323 177.5
[M+K]+ 325.050658 165.3
[M+H-H2O]+ 269.084760 157.2
[M+HCOO]- 331.085701 176.0
[M+CH3COO]- 345.101351 193.1
[M+Na-2H]- 307.062166 163.5
[M]+ 286.08695142 166.5
[M]- 286.08804858 166.5
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.