CID 853606

17136-45-7

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

1
Annotation Hits: 0
References: 364
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]+	196.09682	142.9
[M+Na]+	218.07876	152.2
[M+NH4]+	213.12336	149.5
[M+K]+	234.05270	148.0
[M-H]-	194.08226	143.2
[M+Na-2H]-	216.06421	147.6
[M]+	195.08899	143.9
[M]-	195.09009	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe