CID 172636051

C22994

Structural Information

Molecular Formula

C₁₀H₁₃NOS

SMILES

C[C@H](C1=CC=CC=C1)[C@@H](C(=O)S)N

InChI

InChI=1S/C10H13NOS/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9+/m1/s1

InChIKey

AETFNIDADRXKEU-APPZFPTMSA-N

Compound name

(2S,3R)-2-amino-3-phenylbutanethioic S-acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.0718 Da
Monoisotopic Mass: 1.7
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]+	196.079076	142.8
[M+Na]+	218.061018	148.4
[M-H]-	194.064524	145.8
[M+NH4]+	213.105623	161.8
[M+K]+	234.034958	146.1
[M+H-H2O]+	178.069060	136.6
[M+HCOO]-	240.070001	159.3
[M+CH3COO]-	254.085651	186.0
[M+Na-2H]-	216.046466	143.0
[M]+	195.07125142	142.3
[M]-	195.07234858	142.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.