CID 708585

4-(3-bromoanilino)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

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

InChI

InChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)

InChIKey

ACABGZCLDYKQMC-UHFFFAOYSA-N

Compound name

4-(3-bromoanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 268.96875 Da
Monoisotopic Mass: 2.1
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]+	269.976026	149.1
[M+Na]+	291.957968	158.7
[M-H]-	267.961474	153.8
[M+NH4]+	287.002573	167.8
[M+K]+	307.931908	147.0
[M+H-H2O]+	251.966010	148.2
[M+HCOO]-	313.966951	169.3
[M+CH3COO]-	327.982601	191.6
[M+Na-2H]-	289.943416	154.2
[M]+	268.96820142	166.2
[M]-	268.96929858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.