CID 102066155

8phic9spc

Structural Information

Molecular Formula
C15H22O5S
SMILES
CC(CCCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
InChIKey
ZXGROFOELRCPHY-UHFFFAOYSA-N
Compound name
8-(4-sulfophenyl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12608 171.9
[M+Na]+ 337.10802 176.6
[M-H]- 313.11152 172.1
[M+NH4]+ 332.15262 185.2
[M+K]+ 353.08196 172.8
[M+H-H2O]+ 297.11606 165.6
[M+HCOO]- 359.11700 184.2
[M+CH3COO]- 373.13265 199.0
[M+Na-2H]- 335.09347 171.4
[M]+ 314.11825 176.1
[M]- 314.11935 176.1
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.