CID 12718409

Methyl 4-(phenylsulfanyl)butanoate

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

COC(=O)CCCSC1=CC=CC=C1

InChI

InChI=1S/C11H14O2S/c1-13-11(12)8-5-9-14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

InChIKey

ZSEFMFKDQORXAB-UHFFFAOYSA-N

Compound name

methyl 4-phenylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 210.07146 Da
Monoisotopic Mass: 2.6
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]+	211.07874	146.0
[M+Na]+	233.06068	157.8
[M+NH4]+	228.10528	154.7
[M+K]+	249.03462	148.9
[M-H]-	209.06418	148.1
[M+Na-2H]-	231.04613	152.0
[M]+	210.07091	148.7
[M]-	210.07201	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe