CID 163573

Nonanoic acid, 4-sulfophenyl ester, sodium salt

Structural Information

Molecular Formula
C15H22O5S
SMILES
CCCCCCCCC(=O)OC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)
InChIKey
VNEUMNOZRFLRPI-UHFFFAOYSA-N
Compound name
4-nonanoyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2339
Patents

314.1188 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12608 173.1
[M+Na]+ 337.10802 182.0
[M+NH4]+ 332.15262 178.1
[M+K]+ 353.08196 175.4
[M-H]- 313.11152 171.7
[M+Na-2H]- 335.09347 175.7
[M]+ 314.11825 174.2
[M]- 314.11935 174.2
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

patents stripe