CID 603015

7028-79-7

Structural Information

Molecular Formula

C₁₁H₁₂O₅S

SMILES

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

InChI

InChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

InChIKey

LOIRMIGGBFNYOZ-UHFFFAOYSA-N

Compound name

4-(4-methylsulfonylphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 256.04056 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]+	257.04784	154.8
[M+Na]+	279.02978	164.2
[M+NH4]+	274.07438	160.1
[M+K]+	295.00372	159.3
[M-H]-	255.03328	153.1
[M+Na-2H]-	277.01523	157.9
[M]+	256.04001	155.8
[M]-	256.04111	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe