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]+ 287.09478 163.1
[M+Na]+ 309.07672 168.7
[M-H]- 285.08022 163.6
[M+NH4]+ 304.12132 177.5
[M+K]+ 325.05066 165.3
[M+H-H2O]+ 269.08476 157.2
[M+HCOO]- 331.08570 176.0
[M+CH3COO]- 345.10135 193.1
[M+Na-2H]- 307.06217 163.5
[M]+ 286.08695 166.5
[M]- 286.08805 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.