CID 5702855

5345-30-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)/C=C/C(=O)O

InChI

InChI=1S/C10H10O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

InChIKey

UDUXYCSLRYYQNS-QPJJXVBHSA-N

Compound name

(E)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 226.02998 Da
Monoisotopic Mass: 1.1
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]+	227.03726	148.4
[M+Na]+	249.01920	158.9
[M+NH4]+	244.06380	154.6
[M+K]+	264.99314	152.8
[M-H]-	225.02270	147.5
[M+Na-2H]-	247.00465	152.4
[M]+	226.02943	149.9
[M]-	226.03053	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe