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

3167
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 172.3
[M+Na]+ 337.10802 177.9
[M-H]- 313.11152 173.9
[M+NH4]+ 332.15262 186.5
[M+K]+ 353.08196 174.4
[M+H-H2O]+ 297.11606 165.6
[M+HCOO]- 359.11700 187.2
[M+CH3COO]- 373.13265 199.9
[M+Na-2H]- 335.09347 173.2
[M]+ 314.11825 178.8
[M]- 314.11935 178.8
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