CID 23643805

3-[(3-chloropropyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula

C₆H₁₁ClO₂S

SMILES

C(CSCCC(=O)O)CCl

InChI

InChI=1S/C6H11ClO2S/c7-3-1-4-10-5-2-6(8)9/h1-5H2,(H,8,9)

InChIKey

UCCXYDPCEOPAQF-UHFFFAOYSA-N

Compound name

3-(3-chloropropylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 182.01683 Da
Monoisotopic Mass: 1.3
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]+	183.024106	135.2
[M+Na]+	205.006048	142.6
[M-H]-	181.009554	134.3
[M+NH4]+	200.050653	155.9
[M+K]+	220.979988	139.1
[M+H-H2O]+	165.014090	131.7
[M+HCOO]-	227.015031	147.2
[M+CH3COO]-	241.030681	176.1
[M+Na-2H]-	202.991496	136.8
[M]+	182.01628142	139.9
[M]-	182.01737858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe