CID 53737782

59-25-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c1-6(9(11)10(13)14)7-2-4-8(12)5-3-7/h2-6,9,12H,11H2,1H3,(H,13,14)/t6?,9-/m0/s1

InChIKey

CSKLNJOBXITXRM-HSOSERFQSA-N

Compound name

(2S)-2-amino-3-(4-hydroxyphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 41
Patents: 195.08954 Da
Monoisotopic Mass: -1.4
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	143.0
[M+Na]+	218.07876	148.5
[M-H]-	194.08226	143.5
[M+NH4]+	213.12336	160.2
[M+K]+	234.05270	146.7
[M+H-H2O]+	178.08680	137.3
[M+HCOO]-	240.08774	162.4
[M+CH3COO]-	254.10339	182.7
[M+Na-2H]-	216.06421	144.3
[M]+	195.08899	139.7
[M]-	195.09009	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe