CID 68836050

845786-00-7

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

C1=CC(=CC=C1C(CC(=O)O)C(=O)N)Br

InChI

InChI=1S/C10H10BrNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14)

InChIKey

UCEBJCGUQWEZBF-UHFFFAOYSA-N

Compound name

4-amino-3-(4-bromophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 270.9844 Da
Monoisotopic Mass: 1.0
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]+	271.99168	151.7
[M+Na]+	293.97362	160.6
[M-H]-	269.97712	155.9
[M+NH4]+	289.01822	169.9
[M+K]+	309.94756	149.6
[M+H-H2O]+	253.98166	150.6
[M+HCOO]-	315.98260	170.1
[M+CH3COO]-	329.99825	194.0
[M+Na-2H]-	291.95907	154.5
[M]+	270.98385	168.0
[M]-	270.98495	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe