CID 43408292

Methyl 3-[(4-cyanophenyl)sulfanyl]propanoate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

COC(=O)CCSC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H11NO2S/c1-14-11(13)6-7-15-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3

InChIKey

BNPGCWYQOIQGHI-UHFFFAOYSA-N

Compound name

methyl 3-(4-cyanophenyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.05106 Da
Monoisotopic Mass: 2.0
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]+	222.05834	151.3
[M+Na]+	244.04028	161.2
[M-H]-	220.04378	155.3
[M+NH4]+	239.08488	168.7
[M+K]+	260.01422	158.2
[M+H-H2O]+	204.04832	138.9
[M+HCOO]-	266.04926	166.4
[M+CH3COO]-	280.06491	198.4
[M+Na-2H]-	242.02573	153.3
[M]+	221.05051	150.6
[M]-	221.05161	150.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.