CID 3238384

91062-23-6

Structural Information

Molecular Formula

C₁₀H₁₂O₅S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)CCC(=O)O

InChI

InChI=1S/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

JRUQWLFYNOXBSV-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)sulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 53
Patents: 244.04054 Da
Monoisotopic Mass: 0.6
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]+	245.04782	151.6
[M+Na]+	267.02976	161.5
[M+NH4]+	262.07436	157.5
[M+K]+	283.00370	156.1
[M-H]-	243.03326	150.5
[M+Na-2H]-	265.01521	155.4
[M]+	244.03999	152.9
[M]-	244.04109	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe