CID 4638396

Methyl 3-(4-chlorobenzylthio)propionate

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂S

SMILES

COC(=O)CCSCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H13ClO2S/c1-14-11(13)6-7-15-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3

InChIKey

PQEOEDRNMAZCCC-UHFFFAOYSA-N

Compound name

methyl 3-[(4-chlorophenyl)methylsulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 244.03249 Da
Monoisotopic Mass: 2.8
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]+	245.039766	150.1
[M+Na]+	267.021708	158.4
[M-H]-	243.025214	154.0
[M+NH4]+	262.066313	169.3
[M+K]+	282.995648	154.1
[M+H-H2O]+	227.029750	145.1
[M+HCOO]-	289.030691	163.9
[M+CH3COO]-	303.046341	189.4
[M+Na-2H]-	265.007156	151.8
[M]+	244.03194142	156.7
[M]-	244.03303858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe