CID 853606

(2s)-2-(benzylamino)-3-hydroxypropanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

C1=CC=C(C=C1)CN[C@@H](CO)C(=O)O

InChI

InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1

InChIKey

CTSBUHPWELFRGB-VIFPVBQESA-N

Compound name

(2S)-2-(benzylamino)-3-hydroxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 596
Patents: 195.08954 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]+	196.096816	142.5
[M+Na]+	218.078758	147.3
[M-H]-	194.082264	143.0
[M+NH4]+	213.123363	159.7
[M+K]+	234.052698	145.2
[M+H-H2O]+	178.086800	136.3
[M+HCOO]-	240.087741	163.5
[M+CH3COO]-	254.103391	181.1
[M+Na-2H]-	216.064206	146.8
[M]+	195.08899142	140.5
[M]-	195.09008858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe