CID 554078

30163-20-3

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

C1=CC(=CC(=C1)Br)CC(C(=O)O)N

InChI

InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)

InChIKey

GDMOHOYNMWWBAU-UHFFFAOYSA-N

Compound name

2-amino-3-(3-bromophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1907
Patents: 242.98949 Da
Monoisotopic Mass: -0.8
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]+	243.996766	145.9
[M+Na]+	265.978708	155.4
[M-H]-	241.982214	150.2
[M+NH4]+	261.023313	165.4
[M+K]+	281.952648	144.0
[M+H-H2O]+	225.986750	145.2
[M+HCOO]-	287.987691	165.2
[M+CH3COO]-	302.003341	189.1
[M+Na-2H]-	263.964156	150.3
[M]+	242.98894142	161.8
[M]-	242.99003858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe