CID 100942735

4-(4-sulfophenyl)heptanoic acid

Structural Information

Molecular Formula
C13H18O5S
SMILES
CCCC(CCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C13H18O5S/c1-2-3-10(6-9-13(14)15)11-4-7-12(8-5-11)19(16,17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)(H,16,17,18)
InChIKey
DBANCWXFGWHFPK-UHFFFAOYSA-N
Compound name
4-(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

literature stripe

Patent stripe

No patent data available for this compound.