CID 437873

894413-87-7

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1=CC(=CC=C1CC(C(=O)O)N)S

InChI

InChI=1S/C9H11NO2S/c10-8(9(11)12)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10H2,(H,11,12)

InChIKey

DKZIJCYVZNQMAU-UHFFFAOYSA-N

Compound name

2-amino-3-(4-sulfanylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 197.05106 Da
Monoisotopic Mass: -1.0
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]+	198.05834	141.2
[M+Na]+	220.04028	147.8
[M-H]-	196.04378	143.2
[M+NH4]+	215.08488	159.7
[M+K]+	236.01422	144.8
[M+H-H2O]+	180.04832	135.4
[M+HCOO]-	242.04926	157.7
[M+CH3COO]-	256.06491	182.8
[M+Na-2H]-	218.02573	142.0
[M]+	197.05051	140.9
[M]-	197.05161	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe