CID 3627064

Methyl 3-(4-chlorophenylthio)propionate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂S

SMILES

COC(=O)CCSC1=CC=C(C=C1)Cl

InChI

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

InChIKey

DAMGUOXWBLUJSL-UHFFFAOYSA-N

Compound name

methyl 3-(4-chlorophenyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.01683 Da
Monoisotopic Mass: 2.9
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]+	231.024106	145.6
[M+Na]+	253.006048	154.3
[M-H]-	229.009554	149.6
[M+NH4]+	248.050653	165.3
[M+K]+	268.979988	150.2
[M+H-H2O]+	213.014090	140.8
[M+HCOO]-	275.015031	159.7
[M+CH3COO]-	289.030681	186.4
[M+Na-2H]-	250.991496	147.8
[M]+	230.01628142	151.8
[M]-	230.01737858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe