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: 26
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]+	257.047836	152.6
[M+Na]+	279.029778	159.9
[M-H]-	255.033284	155.1
[M+NH4]+	274.074383	169.0
[M+K]+	295.003718	157.2
[M+H-H2O]+	239.037820	146.9
[M+HCOO]-	301.038761	167.9
[M+CH3COO]-	315.054411	188.7
[M+Na-2H]-	277.015226	154.4
[M]+	256.04001142	156.5
[M]-	256.04110858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe