CID 65530

Beta-methyltyrosine

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC(C1=CC=C(C=C1)O)C(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)

InChIKey

CSKLNJOBXITXRM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 69
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]+	196.096816	143.0
[M+Na]+	218.078758	148.5
[M-H]-	194.082264	143.5
[M+NH4]+	213.123363	160.2
[M+K]+	234.052698	146.7
[M+H-H2O]+	178.086800	137.3
[M+HCOO]-	240.087741	162.4
[M+CH3COO]-	254.103391	182.7
[M+Na-2H]-	216.064206	144.3
[M]+	195.08899142	139.7
[M]-	195.09008858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe