CID 14790237

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

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C10H13NO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3

InChIKey

QAVHLDCADYZYKN-UHFFFAOYSA-N

Compound name

methyl 3-(4-aminophenyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 211.0667 Da
Monoisotopic Mass: 1.6
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]+	212.07398	145.5
[M+Na]+	234.05592	156.2
[M+NH4]+	229.10052	153.7
[M+K]+	250.02986	148.5
[M-H]-	210.05942	147.7
[M+Na-2H]-	232.04137	150.8
[M]+	211.06615	148.0
[M]-	211.06725	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe