CID 603619

117391-50-1

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

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

InChI

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

InChIKey

RLYAXKJHJUXZOT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 577
Patents: 242.98949 Da
Monoisotopic Mass: -1.3
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]+	243.99677	145.9
[M+Na]+	265.97871	155.4
[M-H]-	241.98221	150.2
[M+NH4]+	261.02331	165.4
[M+K]+	281.95265	144.0
[M+H-H2O]+	225.98675	145.2
[M+HCOO]-	287.98769	165.2
[M+CH3COO]-	302.00334	189.1
[M+Na-2H]-	263.96416	150.3
[M]+	242.98894	161.8
[M]-	242.99004	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe