CID 3158770

2-amino-2-(4-bromophenyl)propanoic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

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

InChI

InChI=1S/C9H10BrNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)

InChIKey

LCJMKSWXOYWTFZ-UHFFFAOYSA-N

Compound name

2-amino-2-(4-bromophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
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	145.8
[M+Na]+	265.978708	156.0
[M-H]-	241.982214	150.4
[M+NH4]+	261.023313	165.6
[M+K]+	281.952648	144.6
[M+H-H2O]+	225.986750	145.7
[M+HCOO]-	287.987691	164.7
[M+CH3COO]-	302.003341	188.6
[M+Na-2H]-	263.964156	152.1
[M]+	242.98894142	161.9
[M]-	242.99003858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe