CID 4673055

3-(4-chlorophenylthio)butyric acid

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂S

SMILES

CC(CC(=O)O)SC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)

InChIKey

DSCJEDOCSCNYAI-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.01683 Da
Monoisotopic Mass: 3.0
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]+	231.024106	145.3
[M+Na]+	253.006048	153.2
[M-H]-	229.009554	147.9
[M+NH4]+	248.050653	164.1
[M+K]+	268.979988	148.7
[M+H-H2O]+	213.014090	140.9
[M+HCOO]-	275.015031	156.9
[M+CH3COO]-	289.030681	185.3
[M+Na-2H]-	250.991496	146.1
[M]+	230.01628142	149.2
[M]-	230.01737858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe