CID 86075

Einecs 240-878-4

Structural Information

Molecular Formula

C₁₀H₁₅NO₂S

SMILES

CSC1=CC=C(C=C1)C(C(CO)N)O

InChI

InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3

InChIKey

IULJJGJXIGQINK-UHFFFAOYSA-N

Compound name

2-amino-1-(4-methylsulfanylphenyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 165
Patents: 213.08235 Da
Monoisotopic Mass: 0.0
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]+	214.08963	146.7
[M+Na]+	236.07157	152.1
[M-H]-	212.07507	147.0
[M+NH4]+	231.11617	163.8
[M+K]+	252.04551	148.6
[M+H-H2O]+	196.07961	140.8
[M+HCOO]-	258.08055	161.2
[M+CH3COO]-	272.09620	184.2
[M+Na-2H]-	234.05702	146.6
[M]+	213.08180	145.5
[M]-	213.08290	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe