CID 2063715

7028-67-3

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

CSC1=CC=C(C=C1)C(=O)CCC(=O)O

InChI

InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

InChIKey

BFZJEFYDHMQRGJ-UHFFFAOYSA-N

Compound name

4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 224.05072 Da
Monoisotopic Mass: 1.9
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]+	225.05800	148.8
[M+Na]+	247.03994	159.4
[M+NH4]+	242.08454	156.1
[M+K]+	263.01388	152.4
[M-H]-	223.04344	149.3
[M+Na-2H]-	245.02539	153.0
[M]+	224.05017	150.7
[M]-	224.05127	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe