CID 96735

5-bromo-dl-tryptophan

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂O₂

SMILES

C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N

InChI

InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)

InChIKey

KZDNJQUJBMDHJW-UHFFFAOYSA-N

Compound name

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 1602
Patents: 282.0004 Da
Monoisotopic Mass: -0.1
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]+	283.00768	156.2
[M+Na]+	304.98962	167.3
[M-H]-	280.99312	159.5
[M+NH4]+	300.03422	175.3
[M+K]+	320.96356	154.6
[M+H-H2O]+	264.99766	155.4
[M+HCOO]-	326.99860	174.3
[M+CH3COO]-	341.01425	193.5
[M+Na-2H]-	302.97507	160.3
[M]+	281.99985	172.9
[M]-	282.00095	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe