CID 698280

36847-86-6

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

C1=CC(=CC=C1NC(=O)/C=C/C(=O)O)Br

InChI

InChI=1S/C10H8BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5+

InChIKey

DSNFUZCLEZJCRN-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 268.96875 Da
Monoisotopic Mass: 1.6
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]+	269.97603	149.1
[M+Na]+	291.95797	158.7
[M-H]-	267.96147	153.8
[M+NH4]+	287.00257	167.8
[M+K]+	307.93191	147.0
[M+H-H2O]+	251.96601	148.2
[M+HCOO]-	313.96695	169.3
[M+CH3COO]-	327.98260	191.6
[M+Na-2H]-	289.94342	154.2
[M]+	268.96820	166.2
[M]-	268.96930	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe