CID 9971778

O-desmethylnaproxen-sulfate

Structural Information

Molecular Formula

C₁₃H₁₂O₆S

SMILES

CC(C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)

InChIKey

BNKMSCMOWGCUOF-UHFFFAOYSA-N

Compound name

2-(6-sulfooxynaphthalen-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 296.03546 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.042736	160.4
[M+Na]+	319.024678	167.8
[M-H]-	295.028184	162.4
[M+NH4]+	314.069283	175.4
[M+K]+	334.998618	165.0
[M+H-H2O]+	279.032720	154.8
[M+HCOO]-	341.033661	173.3
[M+CH3COO]-	355.049311	194.4
[M+Na-2H]-	317.010126	164.2
[M]+	296.03491142	164.7
[M]-	296.03600858	164.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.