CID 2828913

25589-41-7

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₃

SMILES

C1=CC(=CC=C1NC(=O)CCC(=O)O)Br

InChI

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

InChIKey

MJQBQVIGARYLLU-UHFFFAOYSA-N

Compound name

4-(4-bromoanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 270.9844 Da
Monoisotopic Mass: 1.2
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	149.8
[M+Na]+	293.97362	150.8
[M+NH4]+	289.01822	152.8
[M+K]+	309.94756	152.3
[M-H]-	269.97712	149.0
[M+Na-2H]-	291.95907	151.6
[M]+	270.98385	148.2
[M]-	270.98495	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe