CID 67532

3,5-dibromo-l-tyrosine

Structural Information

Molecular Formula

C₉H₉Br₂NO₃

SMILES

C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N

InChI

InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

InChIKey

COESHZUDRKCEPA-ZETCQYMHSA-N

Compound name

(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 24
References: 1411
Patents: 336.89493 Da
Monoisotopic Mass: -0.4
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]+	337.90221	155.9
[M+Na]+	359.88415	149.5
[M+NH4]+	354.92875	156.6
[M+K]+	375.85809	157.2
[M-H]-	335.88765	155.5
[M+Na-2H]-	357.86960	155.5
[M]+	336.89438	153.6
[M]-	336.89548	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe