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: 29
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]+	225.057996	147.7
[M+Na]+	247.039938	154.6
[M-H]-	223.043444	150.1
[M+NH4]+	242.084543	165.6
[M+K]+	263.013878	151.5
[M+H-H2O]+	207.047980	141.9
[M+HCOO]-	269.048921	163.8
[M+CH3COO]-	283.064571	185.7
[M+Na-2H]-	245.025386	148.3
[M]+	224.05017142	150.7
[M]-	224.05126858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe